ethyl 3-[2-(pyridin-3-yl)pyrimidine-5-amido]azepane-1-carboxylate

• ChemBase编号: 838759
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)OCC)CC(NC(=O)c2cnc(nc2)c2cnccc2)CCCC1
• Canonical SMILES: CCOC(=O)N1CCCCC(C1)NC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H23N5O3/c1-2-27-19(26)24-9-4-3-7-16(13-24)23-18(25)15-11-21-17(22-12-15)14-6-5-8-20-10-14/h5-6,8,10-12,16H,2-4,7,9,13H2,1H3,(H,23,25)
• InChIKey: RBNSGJIYLQPNOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[2-(pyridin-3-yl)pyrimidine-5-amido]azepane-1-carboxylate
• IUPAC传统名: ethyl 3-[2-(pyridin-3-yl)pyrimidine-5-amido]azepane-1-carboxylate
• 别名: ethyl 3-{[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]amino}azepane-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.189391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2962906
• LogD (pH = 7.4): 1.3045045
• Log P: 1.3046111
• 摩尔折射率: 110.4263 cm^3
• 极化性: 38.527943 Å^3
• 极化表面积: 97.31 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: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.71
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5