N-[(2-aminopyrimidin-5-yl)methyl]-N,2,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 331031
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(C(=O)N(Cc2cnc(nc2)N)C)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C18H19N5O/c1-11-4-5-16-14(6-11)15(7-12(2)22-16)17(24)23(3)10-13-8-20-18(19)21-9-13/h4-9H,10H2,1-3H3,(H2,19,20,21)
• InChIKey: KAIRKZWBFLWDFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-N,2,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-N,2,6-trimethylquinoline-4-carboxamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-N,2,6-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.58003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7170036
• LogD (pH = 7.4): 1.7244123
• Log P: 1.7245073
• 摩尔折射率: 94.4071 cm^3
• 极化性: 35.931606 Å^3
• 极化表面积: 85.0 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: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.22
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 3