5-[(3S)-3-aminopiperidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase编号: 497270
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)N2C[C@@H](N)CCC2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: N[C@H]1CCCN(C1)C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C17H20N4O2/c1-11-4-6-12(7-5-11)15-19-9-14(16(22)20-15)17(23)21-8-2-3-13(18)10-21/h4-7,9,13H,2-3,8,10,18H2,1H3,(H,19,20,22)/t13-/m0/s1
• InChIKey: XIXJSSGAHQFGDU-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S)-3-aminopiperidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• IUPAC传统名: 5-[(3S)-3-aminopiperidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• 别名: 5-{[(3S)-3-aminopiperidin-1-yl]carbonyl}-2-(4-methylphenyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.804387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35244012
• LogD (pH = 7.4): 0.795243
• Log P: 2.6228147
• 摩尔折射率: 99.5018 cm^3
• 极化性: 34.027184 Å^3
• 极化表面积: 92.34 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: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.03
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 2