N,4-dimethyl-N-[2-(pyridin-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 374337
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(C(=O)N(CCc2ncccc2)C)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)c1cccnc1)CCc1ccccn1
• InChI: InChI=1S/C19H19N5O/c1-14-17(13-22-18(23-14)15-6-5-9-20-12-15)19(25)24(2)11-8-16-7-3-4-10-21-16/h3-7,9-10,12-13H,8,11H2,1-2H3
• InChIKey: YCNAULUYQPJCIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[2-(pyridin-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N,4-dimethyl-N-[2-(pyridin-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N,4-dimethyl-2-pyridin-3-yl-N-(2-pyridin-2-ylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4032855
• LogD (pH = 7.4): 1.4551405
• Log P: 1.4558342
• 摩尔折射率: 106.0727 cm^3
• 极化性: 36.74022 Å^3
• 极化表面积: 71.87 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: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -0.86
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5