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编号: 574510
• 分子式: C26H32N6OS
• 平均质量: 476.63688
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.487297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92212445
• LogD (pH = 7.4): 2.2936008
• Log P: 4.274729
• 摩尔折射率: 136.026 cm^3
• 极化性: 52.3742 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.48
• LOG S: -6.48
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6