4-hydroxy-2-(3-methylphenyl)-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 597431
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1c(c(C(=O)N[C@@H]2C(=O)NCCCC2)cnc1c1cc(ccc1)C)O
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1cnc(nc1O)c1cccc(c1)C
• InChI: InChI=1S/C18H20N4O3/c1-11-5-4-6-12(9-11)15-20-10-13(17(24)22-15)16(23)21-14-7-2-3-8-19-18(14)25/h4-6,9-10,14H,2-3,7-8H2,1H3,(H,19,25)(H,21,23)(H,20,22,24)/t14-/m0/s1
• InChIKey: YOXUVLLUXVWNAR-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(3-methylphenyl)-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(3-methylphenyl)-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(3-methylphenyl)-N-[(3S)-2-oxoazepan-3-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.782634
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.8459277
• LogD (pH = 7.4): 2.8457565
• Log P: 2.8459313
• 摩尔折射率: 104.1349 cm^3
• 极化性: 35.569572 Å^3
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.79
• LOG S: -2.36
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 3