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

• ChemBase ID: 574510
• Molecular Formular: C26H32N6OS
• Molecular Mass: 476.63688
• Monoisotopic Mass: 476.23583067
• SMILES: n1(c(c(cn1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H32N6OS/c1-17-14-28-26(30-23(17)22-8-5-13-34-22)32-24(18-9-10-18)20(16-29-32)25(33)27-15-19-6-4-12-31-11-3-2-7-21(19)31/h5,8,13-14,16,18-19,21H,2-4,6-7,9-12,15H2,1H3,(H,27,33)/t19-,21+/m0/s1
• InChIKey: XQXSQHWUCYZIQU-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-cyclopropyl-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-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-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: 13.487297
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.92212445
• LogD (pH = 7.4): 2.2936008
• Log P: 4.274729
• Molar Refractivity: 136.026 cm^3
• Polarizability: 52.3742 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.48
• LOG S: -6.48
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6