N-methyl-5-(propan-2-yl)-N-(quinolin-5-ylmethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 314598
• 分子式: C26H24N6OS
• 平均质量: 468.57336
• 单一同位素质量: 468.17323042
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C(C)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1cccs1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C26H24N6OS/c1-17(2)24-20(15-29-32(24)26-28-13-11-22(30-26)23-10-6-14-34-23)25(33)31(3)16-18-7-4-9-21-19(18)8-5-12-27-21/h4-15,17H,16H2,1-3H3
• InChIKey: NOPAGJHEMPOERX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(propan-2-yl)-N-(quinolin-5-ylmethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-isopropyl-N-methyl-N-(quinolin-5-ylmethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-isopropyl-N-methyl-N-(5-quinolinylmethyl)-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8736496
• LogD (pH = 7.4): 4.8915076
• Log P: 4.8917403
• 摩尔折射率: 134.2351 cm^3
• 极化性: 52.759415 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 4.61
• LOG S: -5.7
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5