N-{[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 786521
• 分子式: C21H20ClN5O
• 平均质量: 393.8694
• 单一同位素质量: 393.13563797
• SMILES: N1(c2cc(Cl)ccc2)CC(CNC(=O)c2cnc(nc2)c2cnccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCC(C1)CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C21H20ClN5O/c22-18-4-1-5-19(9-18)27-8-6-15(14-27)10-26-21(28)17-12-24-20(25-13-17)16-3-2-7-23-11-16/h1-5,7,9,11-13,15H,6,8,10,14H2,(H,26,28)
• InChIKey: AAIZTSWWHTYNLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-{[1-(3-chlorophenyl)-3-pyrrolidinyl]methyl}-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.095411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8145833
• LogD (pH = 7.4): 2.8253932
• Log P: 2.8255332
• 摩尔折射率: 120.8242 cm^3
• 极化性: 41.836277 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.43
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5