ethyl 6-methyl-2-(4-phenylazepan-1-yl)pyrimidine-4-carboxylate

• ChemBase编号: 628576
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(nc(C(=O)OCC)cc(n1)C)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)c1cc(C)nc(n1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-3-25-19(24)18-14-15(2)21-20(22-18)23-12-7-10-17(11-13-23)16-8-5-4-6-9-16/h4-6,8-9,14,17H,3,7,10-13H2,1-2H3
• InChIKey: HQUQYUSVPXPWQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-methyl-2-(4-phenylazepan-1-yl)pyrimidine-4-carboxylate
• IUPAC传统名: ethyl 6-methyl-2-(4-phenylazepan-1-yl)pyrimidine-4-carboxylate
• 别名: ethyl 6-methyl-2-(4-phenyl-1-azepanyl)-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2293496
• LogD (pH = 7.4): 4.2298226
• Log P: 4.229829
• 摩尔折射率: 99.4769 cm^3
• 极化性: 37.55044 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 4.41
• LOG S: -5.44
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5