N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-6-ethyl-2-methylquinoline-4-carboxamide

• ChemBase编号: 552151
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nc(nc(n1)CNC(=O)c1c2c(nc(c1)C)ccc(c2)CC)N)N(C)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C19H23N7O/c1-5-12-6-7-15-13(9-12)14(8-11(2)22-15)17(27)21-10-16-23-18(20)25-19(24-16)26(3)4/h6-9H,5,10H2,1-4H3,(H,21,27)(H2,20,23,24,25)
• InChIKey: XCHPREWLEVYDHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-6-ethyl-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-6-ethyl-2-methylquinoline-4-carboxamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-6-ethyl-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.817966
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.9139555
• LogD (pH = 7.4): 2.9564865
• Log P: 2.9570508
• 摩尔折射率: 107.796 cm^3
• 极化性: 39.859062 Å^3
• 极化表面积: 109.92 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: 2
• Log P: 0.58
• LOG S: -2.36
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 5