1-(4,7-dimethylquinazolin-2-yl)-N-(5-hydroxyadamantan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 603055
• 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)NC2C3CC4(CC2CC(C3)C4)O)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)C)NC1C2CC3CC1CC(C2)(C3)O
• InChI: InChI=1S/C26H34N4O2/c1-15-5-6-21-16(2)27-25(28-22(21)8-15)30-7-3-4-18(14-30)24(31)29-23-19-9-17-10-20(23)13-26(32,11-17)12-19/h5-6,8,17-20,23,32H,3-4,7,9-14H2,1-2H3,(H,29,31)
• InChIKey: IYOVANFFSZIMHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethylquinazolin-2-yl)-N-(5-hydroxyadamantan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(4,7-dimethylquinazolin-2-yl)-N-(5-hydroxyadamantan-2-yl)piperidine-3-carboxamide
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-(5-hydroxy-2-adamantyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.660821
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2006469
• LogD (pH = 7.4): 3.3605459
• Log P: 3.363031
• 摩尔折射率: 124.8869 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: 3.22
• LOG S: -6.65
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3