N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 492514
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: N1(c2c(C)cccc2)CC(CNC(=O)c2cnc(nc2)c2ccncc2)CC1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCC1CCN(C1)c1ccccc1C
• InChI: InChI=1S/C22H23N5O/c1-16-4-2-3-5-20(16)27-11-8-17(15-27)12-26-22(28)19-13-24-21(25-14-19)18-6-9-23-10-7-18/h2-7,9-10,13-14,17H,8,11-12,15H2,1H3,(H,26,28)
• InChIKey: FJDXHUYULDRBRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-{[1-(2-methylphenyl)-3-pyrrolidinyl]methyl}-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.1394615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5379426
• LogD (pH = 7.4): 2.7575085
• Log P: 2.7611518
• 摩尔折射率: 121.0606 cm^3
• 极化性: 41.73804 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: 2.07
• LOG S: -3.69
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5