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

• ChemBase编号: 833169
• 分子式: C23H28N6OS
• 平均质量: 436.57302
• 单一同位素质量: 436.20453055
• SMILES: n1(c(c(cn1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C)c1nc(c2sccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1cccs1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H28N6OS/c1-16-18(22(30)25-14-17-6-4-12-28-11-3-2-7-20(17)28)15-26-29(16)23-24-10-9-19(27-23)21-8-5-13-31-21/h5,8-10,13,15,17,20H,2-4,6-7,11-12,14H2,1H3,(H,25,30)/t17-,20+/m0/s1
• InChIKey: UUBNASKIWWPXTR-FXAWDEMLSA-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-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-methyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.586496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.016386854
• LogD (pH = 7.4): 1.3520298
• Log P: 3.3375382
• 摩尔折射率: 123.7914 cm^3
• 极化性: 47.658707 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 3.14
• LOG S: -5.42
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5