N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methyl-1-[4-(pyridin-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 826130
• 分子式: C24H29N7O
• 平均质量: 431.53336
• 单一同位素质量: 431.24335858
• SMILES: n1(c(c(cn1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C)c1nc(c2cnccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1cccnc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H29N7O/c1-17-20(23(32)27-15-19-7-5-13-30-12-3-2-8-22(19)30)16-28-31(17)24-26-11-9-21(29-24)18-6-4-10-25-14-18/h4,6,9-11,14,16,19,22H,2-3,5,7-8,12-13,15H2,1H3,(H,27,32)/t19-,22+/m0/s1
• InChIKey: DWOKTLIKZYDVHK-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methyl-1-[4-(pyridin-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methyl-1-[4-(pyridin-3-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-methyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-1-[4-(3-pyridinyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.586496
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0328805
• LogD (pH = 7.4): 0.356928
• Log P: 2.3427176
• 摩尔折射率: 124.7446 cm^3
• 极化性: 48.099136 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.58
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5