2-{[2-amino-6-(2-methoxyquinolin-3-yl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 465169
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(c2nc(nc(c2)NCCO)N)c(nc2c(c1)cccc2)OC
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1cc2ccccc2nc1OC
• InChI: InChI=1S/C16H17N5O2/c1-23-15-11(8-10-4-2-3-5-12(10)19-15)13-9-14(18-6-7-22)21-16(17)20-13/h2-5,8-9,22H,6-7H2,1H3,(H3,17,18,20,21)
• InChIKey: YYMXYSMCZJXSMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-amino-6-(2-methoxyquinolin-3-yl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[2-amino-6-(2-methoxyquinolin-3-yl)pyrimidin-4-yl]amino}ethanol
• 别名: 2-{[2-amino-6-(2-methoxyquinolin-3-yl)pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.549587
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.3757137
• LogD (pH = 7.4): 1.8910898
• Log P: 1.9042457
• 摩尔折射率: 89.6305 cm^3
• 极化性: 35.214684 Å^3
• 极化表面积: 106.18 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: 5
• 质子供体: 3
• Log P: 2.12
• LOG S: -3.28
• 极化表面积: 106.18 Å^2
• 可自由旋转的化学键: 5