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

• ChemBase编号: 328618
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)NCC(CO)(C)C)CCC1
• Canonical SMILES: OCC(CNC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)C)(C)C
• InChI: InChI=1S/C21H30N4O2/c1-14-7-8-17-15(2)23-20(24-18(17)10-14)25-9-5-6-16(11-25)19(27)22-12-21(3,4)13-26/h7-8,10,16,26H,5-6,9,11-13H2,1-4H3,(H,22,27)
• InChIKey: KODWWBIGQFKANZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.955866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.681585
• LogD (pH = 7.4): 2.8414834
• Log P: 2.8439684
• 摩尔折射率: 107.6716 cm^3
• 极化性: 42.067577 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.78
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5