4-{[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino}adamantan-1-ol

• ChemBase编号: 726593
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(NC2C3CC4(CC2CC(C3)C4)O)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)NC1C2CC3CC1CC(C2)(C3)O
• InChI: InChI=1S/C25H34N4O2/c1-15-21-4-3-20(31-2)11-22(21)28-24(26-15)29-7-5-19(6-8-29)27-23-17-9-16-10-18(23)14-25(30,12-16)13-17/h3-4,11,16-19,23,27,30H,5-10,12-14H2,1-2H3
• InChIKey: NZQVBMRJUTTYIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino}adamantan-1-ol
• IUPAC传统名: 4-{[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino}adamantan-1-ol
• 别名: 4-{[1-(7-methoxy-4-methyl-2-quinazolinyl)-4-piperidinyl]amino}-1-adamantanol

理论计算性质

JChem

• Acid pKa: 14.750356
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.73060983
• LogD (pH = 7.4): -0.29593253
• Log P: 2.6899447
• 摩尔折射率: 121.5185 cm^3
• 极化性: 48.323837 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -5.23
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 3