N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 778246
• Molecular Formular: C25H32N6O2S
• Molecular Mass: 480.62558
• Monoisotopic Mass: 480.23074529
• SMILES: n1(c(c(cn1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)COC)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H32N6O2S/c1-17-13-27-25(29-23(17)22-9-6-12-34-22)31-21(16-33-2)19(15-28-31)24(32)26-14-18-7-5-11-30-10-4-3-8-20(18)30/h6,9,12-13,15,18,20H,3-5,7-8,10-11,14,16H2,1-2H3,(H,26,32)/t18-,20+/m0/s1
• InChIKey: RAVWJNCMALNRLF-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: 5-(methoxymethyl)-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.037791
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.10062524
• LogD (pH = 7.4): 1.4857451
• Log P: 3.4471762
• Molar Refractivity: 135.1275 cm^3
• Polarizability: 52.031994 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.62
• LOG S: -5.27
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6