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

• ChemBase编号: 477288
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)c1cccnc1)CCN1CCCCCC1
• InChI: InChI=1S/C20H27N5O/c1-2-25(13-12-24-10-5-3-4-6-11-24)20(26)18-15-22-19(23-16-18)17-8-7-9-21-14-17/h7-9,14-16H,2-6,10-13H2,1H3
• InChIKey: OPXZHNMUQKBCMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0694046
• LogD (pH = 7.4): 0.6925924
• Log P: 1.979345
• 摩尔折射率: 114.359 cm^3
• 极化性: 39.97349 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.63
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6