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

• ChemBase编号: 580975
• 分子式: C27H34N6O3
• 平均质量: 490.59726
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-5-methyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.586496
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.10887745
• LogD (pH = 7.4): 1.2595392
• Log P: 3.2450476
• 摩尔折射率: 139.8279 cm^3
• 极化性: 54.03155 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.96
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5