N-(2-hydroxybutyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 365579
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)NCC(O)CC)CC1
• Canonical SMILES: CCC(CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)O
• InChI: InChI=1S/C21H30N4O2/c1-5-17(26)12-22-20(27)16-6-8-25(9-7-16)21-23-15(4)18-10-13(2)14(3)11-19(18)24-21/h10-11,16-17,26H,5-9,12H2,1-4H3,(H,22,27)
• InChIKey: VUKPLGBMQAFNLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxybutyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-(2-hydroxybutyl)-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-(2-hydroxybutyl)-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.785784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9044132
• LogD (pH = 7.4): 3.1056454
• Log P: 3.108945
• 摩尔折射率: 108.1849 cm^3
• 极化性: 41.988262 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 2.73
• LOG S: -5.53
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4