1-(4,7-dimethylquinazolin-2-yl)-N-(3-methylbutyl)piperidine-4-carboxamide

• ChemBase编号: 323379
• 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)ccc(c2)C)N1CCC(C(=O)NCCC(C)C)CC1
• Canonical SMILES: CC(CCNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C21H30N4O/c1-14(2)7-10-22-20(26)17-8-11-25(12-9-17)21-23-16(4)18-6-5-15(3)13-19(18)24-21/h5-6,13-14,17H,7-12H2,1-4H3,(H,22,26)
• InChIKey: WMBTUIMIAIJTCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethylquinazolin-2-yl)-N-(3-methylbutyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(4,7-dimethylquinazolin-2-yl)-N-(3-methylbutyl)piperidine-4-carboxamide
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-(3-methylbutyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.69933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7927716
• LogD (pH = 7.4): 3.9549189
• Log P: 3.957446
• 摩尔折射率: 106.3308 cm^3
• 极化性: 41.46427 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -6.14
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4