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

• ChemBase编号: 539906
• 分子式: C19H15ClN4O
• 平均质量: 350.8016
• 单一同位素质量: 350.0934388
• SMILES: C1(NC(=O)c2cnc(nc2)c2ccncc2)(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NC1(CC1)c1ccccc1Cl
• InChI: InChI=1S/C19H15ClN4O/c20-16-4-2-1-3-15(16)19(7-8-19)24-18(25)14-11-22-17(23-12-14)13-5-9-21-10-6-13/h1-6,9-12H,7-8H2,(H,24,25)
• InChIKey: UOQXVSNNVLMSNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.953465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7065735
• LogD (pH = 7.4): 2.7084985
• Log P: 2.7085242
• 摩尔折射率: 106.4698 cm^3
• 极化性: 37.00989 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: 2.27
• LOG S: -3.7
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4