2-methyl-5-(4-phenylazepane-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 730081
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(C(=O)N2CCC(c3ccccc3)CCC2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C18H21N3O2/c1-13-19-12-16(17(22)20-13)18(23)21-10-5-8-15(9-11-21)14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11H2,1H3,(H,19,20,22)
• InChIKey: VAUMEZXHHCTWAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-phenylazepane-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-5-(4-phenylazepane-1-carbonyl)pyrimidin-4-ol
• 别名: 2-methyl-5-[(4-phenylazepan-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.940717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4811182
• LogD (pH = 7.4): 3.481002
• Log P: 3.4811237
• 摩尔折射率: 89.8995 cm^3
• 极化性: 33.663807 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.95
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2