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

• ChemBase编号: 369296
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)NC(CO)(C)C)CC1
• Canonical SMILES: OCC(NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C)(C)C
• InChI: InChI=1S/C20H28N4O2/c1-13-5-6-17-16(11-13)14(2)21-19(22-17)24-9-7-15(8-10-24)18(26)23-20(3,4)12-25/h5-6,11,15,25H,7-10,12H2,1-4H3,(H,23,26)
• InChIKey: OESQEBZWSRUMLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.655648
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2997854
• LogD (pH = 7.4): 2.3528562
• Log P: 2.3535779
• 摩尔折射率: 103.2579 cm^3
• 极化性: 40.225464 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -5.2
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4