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

• ChemBase ID: 580975
• Molecular Formular: C27H34N6O3
• Molecular Mass: 490.59726
• Monoisotopic Mass: 490.26923898
• SMILES: n1(c(c(cn1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)OC
• InChI: InChI=1S/C27H34N6O3/c1-18-22(26(34)29-16-19-7-6-14-32-13-5-4-8-24(19)32)17-30-33(18)27-28-12-11-23(31-27)21-15-20(35-2)9-10-25(21)36-3/h9-12,15,17,19,24H,4-8,13-14,16H2,1-3H3,(H,29,34)/t19-,24+/m0/s1
• InChIKey: VBCMZSJFIAZTDW-YADARESESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.586496
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.10887745
• LogD (pH = 7.4): 1.2595392
• Log P: 3.2450476
• Molar Refractivity: 139.8279 cm^3
• Polarizability: 54.03155 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.55
• LOG S: -4.96
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 5