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

• ChemBase编号: 736125
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)NC23CC4(CC(C2)CC(C3)C4)O)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)C)NC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C26H34N4O2/c1-16-5-6-21-17(2)27-24(28-22(21)8-16)30-7-3-4-20(14-30)23(31)29-25-10-18-9-19(11-25)13-26(32,12-18)15-25/h5-6,8,18-20,32H,3-4,7,9-15H2,1-2H3,(H,29,31)
• InChIKey: GBLWCEAUQSPTHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.605656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0434568
• LogD (pH = 7.4): 3.2033558
• Log P: 3.2058408
• 摩尔折射率: 125.0099 cm^3
• 极化性: 49.089554 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 4.09
• LOG S: -6.97
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3