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

• ChemBase编号: 420991
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)NCC(C)C)CC1
• Canonical SMILES: CC(CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)C
• InChI: InChI=1S/C21H30N4O/c1-13(2)12-22-20(26)17-6-8-25(9-7-17)21-23-16(5)18-10-14(3)15(4)11-19(18)24-21/h10-11,13,17H,6-9,12H2,1-5H3,(H,22,26)
• InChIKey: VVJMVBJLQHGVAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.658042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.899721
• LogD (pH = 7.4): 4.100953
• Log P: 4.104253
• 摩尔折射率: 106.694 cm^3
• 极化性: 41.383904 Å^3
• 极化表面积: 58.12 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.98
• 极化表面积: 58.12 Å^2