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

• ChemBase编号: 446559
• 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)N1CCC(C(=O)NCC(C)C)CC1
• Canonical SMILES: CC(CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C20H28N4O/c1-13(2)12-21-19(25)16-7-9-24(10-8-16)20-22-15(4)17-6-5-14(3)11-18(17)23-20/h5-6,11,13,16H,7-10,12H2,1-4H3,(H,21,25)
• InChIKey: HFWAPOJEYDNJPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4261565
• LogD (pH = 7.4): 3.588304
• Log P: 3.5908313
• 摩尔折射率: 101.6528 cm^3
• 极化性: 39.619312 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: 3.23
• LOG S: -5.64
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3