2-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 333765
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c12c(nc(cc1O)CN(Cc1cnc(nc1)N)C)ccc(c2)C
• Canonical SMILES: CN(Cc1cc(O)c2c(n1)ccc(c2)C)Cc1cnc(nc1)N
• InChI: InChI=1S/C17H19N5O/c1-11-3-4-15-14(5-11)16(23)6-13(21-15)10-22(2)9-12-7-19-17(18)20-8-12/h3-8H,9-10H2,1-2H3,(H,21,23)(H2,18,19,20)
• InChIKey: RZIFESWTXHDWTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-6-methylquinolin-4-ol
• IUPAC传统名: 2-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-6-methylquinolin-4-ol
• 别名: 2-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.242981
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2093984
• LogD (pH = 7.4): 1.984472
• Log P: 2.014448
• 摩尔折射率: 90.9452 cm^3
• 极化性: 35.309937 Å^3
• 极化表面积: 88.16 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: 2.1
• LOG S: -2.24
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 4