N-methyl-N-[1-(pyridin-3-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 653605
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: C(=O)(N(C(c1cnccc1)C)C)c1cnc(nc1)c1ccncc1
• Canonical SMILES: CC(N(C(=O)c1cnc(nc1)c1ccncc1)C)c1cccnc1
• InChI: InChI=1S/C18H17N5O/c1-13(15-4-3-7-20-10-15)23(2)18(24)16-11-21-17(22-12-16)14-5-8-19-9-6-14/h3-13H,1-2H3
• InChIKey: FARXRFUQARJJND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyridin-3-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-[1-(pyridin-3-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-methyl-2-pyridin-4-yl-N-(1-pyridin-3-ylethyl)pyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: -0.1
• LOG S: -1.45
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.2443708
• LogD (pH = 7.4): 1.3147213
• Log P: 1.31571
• 摩尔折射率: 101.7228 cm^3
• 极化性: 34.97155 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0