(1S,2S)-2-[4-(7-methoxy-4-methylquinazolin-2-yl)piperazin-1-yl]cyclohexan-1-ol

• ChemBase编号: 441045
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCN(CC1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C20H28N4O2/c1-14-16-8-7-15(26-2)13-17(16)22-20(21-14)24-11-9-23(10-12-24)18-5-3-4-6-19(18)25/h7-8,13,18-19,25H,3-6,9-12H2,1-2H3/t18-,19-/m0/s1
• InChIKey: BQRMCGYDKHUNGT-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-[4-(7-methoxy-4-methylquinazolin-2-yl)piperazin-1-yl]cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-[4-(7-methoxy-4-methylquinazolin-2-yl)piperazin-1-yl]cyclohexan-1-ol
• 别名: (1S*,2S*)-2-[4-(7-methoxy-4-methylquinazolin-2-yl)piperazin-1-yl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.59653
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07542654
• LogD (pH = 7.4): 1.8646479
• Log P: 2.757078
• 摩尔折射率: 102.6556 cm^3
• 极化性: 40.57004 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.91
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3