1-(4,6-dimethylquinazolin-2-yl)-N-(5-hydroxyadamantan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 351396
• 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)NC2C3CC4(CC2CC(C3)C4)O)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C)NC1C2CC3CC1CC(C2)(C3)O
• InChI: InChI=1S/C26H34N4O2/c1-15-3-4-22-21(9-15)16(2)27-25(28-22)30-7-5-18(6-8-30)24(31)29-23-19-10-17-11-20(23)14-26(32,12-17)13-19/h3-4,9,17-20,23,32H,5-8,10-14H2,1-2H3,(H,29,31)
• InChIKey: HMCLHOUASINHPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylquinazolin-2-yl)-N-(5-hydroxyadamantan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(4,6-dimethylquinazolin-2-yl)-N-(5-hydroxyadamantan-2-yl)piperidine-4-carboxamide
• 别名: 1-(4,6-dimethyl-2-quinazolinyl)-N-(5-hydroxy-2-adamantyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.668438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.15333
• LogD (pH = 7.4): 3.2064018
• Log P: 3.2071235
• 摩尔折射率: 125.0409 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: 2.34
• LOG S: -6.62
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3