1-(4,6-dimethylquinazolin-2-yl)-N-(3-hydroxyadamantan-1-yl)piperidine-4-carboxamide

• ChemBase编号: 358441
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)NC23CC4(CC(C2)CC(C3)C4)O)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C)NC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C26H34N4O2/c1-16-3-4-22-21(9-16)17(2)27-24(28-22)30-7-5-20(6-8-30)23(31)29-25-11-18-10-19(12-25)14-26(32,13-18)15-25/h3-4,9,18-20,32H,5-8,10-15H2,1-2H3,(H,29,31)
• InChIKey: KDDMLIVDFCTUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylquinazolin-2-yl)-N-(3-hydroxyadamantan-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(4,6-dimethylquinazolin-2-yl)-N-(3-hydroxyadamantan-1-yl)piperidine-4-carboxamide
• 别名: 1-(4,6-dimethyl-2-quinazolinyl)-N-(3-hydroxy-1-adamantyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.613991
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.99614
• LogD (pH = 7.4): 3.0492117
• Log P: 3.0499332
• 摩尔折射率: 125.1639 cm^3
• 极化性: 49.090496 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: 3.21
• LOG S: -6.95
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3