5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-methyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 578928
• 分子式: C28H26N6OS
• 平均质量: 494.61064
• 单一同位素质量: 494.18888048
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N(Cc1cccc2c1cccn2)C)C
• InChI: InChI=1S/C28H26N6OS/c1-17-14-22(18(2)36-17)25-11-13-30-28(32-25)34-26(19-9-10-19)23(15-31-34)27(35)33(3)16-20-6-4-8-24-21(20)7-5-12-29-24/h4-8,11-15,19H,9-10,16H2,1-3H3
• InChIKey: XUMXPGABNDPEHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-methyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-methyl-N-(quinolin-5-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-methyl-N-(5-quinolinylmethyl)-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): 5.70494
• LogD (pH = 7.4): 5.722797
• Log P: 5.72303
• 摩尔折射率: 142.7614 cm^3
• 极化性: 55.541325 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.62
• LOG S: -6.61
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6