1-(4,6-dimethylquinazolin-2-yl)-N-(1-phenylcyclopropyl)piperidine-4-carboxamide

• ChemBase编号: 494388
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)NC2(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C25H28N4O/c1-17-8-9-22-21(16-17)18(2)26-24(27-22)29-14-10-19(11-15-29)23(30)28-25(12-13-25)20-6-4-3-5-7-20/h3-9,16,19H,10-15H2,1-2H3,(H,28,30)
• InChIKey: BBGUZNQAXYHDPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylquinazolin-2-yl)-N-(1-phenylcyclopropyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(4,6-dimethylquinazolin-2-yl)-N-(1-phenylcyclopropyl)piperidine-4-carboxamide
• 别名: 1-(4,6-dimethyl-2-quinazolinyl)-N-(1-phenylcyclopropyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.78141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4065423
• LogD (pH = 7.4): 4.459613
• Log P: 4.4603343
• 摩尔折射率: 119.622 cm^3
• 极化性: 46.657722 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.14
• LOG S: -7.13
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4