N-[1-(4-chlorophenyl)cyclopropyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 365135
• 分子式: C20H17ClN4O
• 平均质量: 364.82818
• 单一同位素质量: 364.10908886
• SMILES: C1(NC(=O)c2c(nc(nc2)c2cnccc2)C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)NC(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C20H17ClN4O/c1-13-17(12-23-18(24-13)14-3-2-10-22-11-14)19(26)25-20(8-9-20)15-4-6-16(21)7-5-15/h2-7,10-12H,8-9H2,1H3,(H,25,26)
• InChIKey: BJLGEAOTXIGXJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)cyclopropyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)cyclopropyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(4-chlorophenyl)cyclopropyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.672984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9009373
• LogD (pH = 7.4): 2.909146
• Log P: 2.9092522
• 摩尔折射率: 111.0613 cm^3
• 极化性: 38.768925 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.35
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4