5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 552340
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H17N5O/c25-19(24-10-4-7-17(24)16-6-1-2-9-21-16)15-12-22-18(23-13-15)14-5-3-8-20-11-14/h1-3,5-6,8-9,11-13,17H,4,7,10H2
• InChIKey: NGLXUKJWAZFJBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• 别名: 2-pyridin-3-yl-5-[(2-pyridin-2-ylpyrrolidin-1-yl)carbonyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5914525
• LogD (pH = 7.4): 1.6138215
• Log P: 1.6141111
• 摩尔折射率: 104.0681 cm^3
• 极化性: 36.086784 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -0.79
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3