N-[2-(azepan-1-yl)ethyl]-N-ethyl-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 544625
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(nc(nc1)c1ncccc1)O)C(=O)N(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1ccccn1)CCN1CCCCCC1
• InChI: InChI=1S/C20H27N5O2/c1-2-25(14-13-24-11-7-3-4-8-12-24)20(27)16-15-22-18(23-19(16)26)17-9-5-6-10-21-17/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3,(H,22,23,26)
• InChIKey: PSTLLSRECIYKGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.617487
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40052748
• LogD (pH = 7.4): 2.1712785
• Log P: 3.3633826
• 摩尔折射率: 116.2814 cm^3
• 极化性: 40.586452 Å^3
• 极化表面积: 82.45 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: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.58
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 6