(4-{[2-(1-methylpyrrolidin-2-yl)ethyl]amino}quinazolin-2-yl)methanol

• ChemBase编号: 438271
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c(c2c(nc1CO)cccc2)NCCC1N(CCC1)C
• Canonical SMILES: OCc1nc(NCCC2CCCN2C)c2c(n1)cccc2
• InChI: InChI=1S/C16H22N4O/c1-20-10-4-5-12(20)8-9-17-16-13-6-2-3-7-14(13)18-15(11-21)19-16/h2-3,6-7,12,21H,4-5,8-11H2,1H3,(H,17,18,19)
• InChIKey: AFENEXHDAJVCKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(1-methylpyrrolidin-2-yl)ethyl]amino}quinazolin-2-yl)methanol
• IUPAC传统名: (4-{[2-(1-methylpyrrolidin-2-yl)ethyl]amino}quinazolin-2-yl)methanol
• 别名: (4-{[2-(1-methylpyrrolidin-2-yl)ethyl]amino}quinazolin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.568056
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6890128
• LogD (pH = 7.4): -0.26988143
• Log P: 1.8329514
• 摩尔折射率: 85.7301 cm^3
• 极化性: 33.3466 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -1.84
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5