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

• ChemBase编号: 358685
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)N(C(C)C)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)N(C(C)C)C
• InChI: InChI=1S/C20H28N4O/c1-13(2)23(5)19(25)16-7-6-10-24(12-16)20-21-15(4)17-9-8-14(3)11-18(17)22-20/h8-9,11,13,16H,6-7,10,12H2,1-5H3
• InChIKey: WLZBLSHTXWETKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3371117
• LogD (pH = 7.4): 3.4970095
• Log P: 3.4994946
• 摩尔折射率: 101.8187 cm^3
• 极化性: 39.619305 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.86
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2