2-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-4-hydroxyquinoline-6-carboxamide

• ChemBase编号: 419127
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c12c(nc(cc2O)CN(Cc2cnc(nc2)N)C)ccc(c1)C(=O)N
• Canonical SMILES: CN(Cc1cc(O)c2c(n1)ccc(c2)C(=O)N)Cc1cnc(nc1)N
• InChI: InChI=1S/C17H18N6O2/c1-23(8-10-6-20-17(19)21-7-10)9-12-5-15(24)13-4-11(16(18)25)2-3-14(13)22-12/h2-7H,8-9H2,1H3,(H2,18,25)(H,22,24)(H2,19,20,21)
• InChIKey: JLWADQROOLFQNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.595972
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.3686224
• LogD (pH = 7.4): 0.32333913
• Log P: 0.35166693
• 摩尔折射率: 94.9824 cm^3
• 极化性: 36.36671 Å^3
• 极化表面积: 131.25 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: 6
• 质子供体: 3
• Log P: 0.21
• LOG S: -3.16
• 极化表面积: 131.25 Å^2
• 可自由旋转的化学键: 5