N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 642699
• 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)c(c(cc2)C)C)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2cc(C)nc3c2ccc(c3C)C)nc(n1)N(C)C
• InChI: InChI=1S/C19H23N7O/c1-10-6-7-13-14(8-11(2)22-16(13)12(10)3)17(27)21-9-15-23-18(20)25-19(24-15)26(4)5/h6-8H,9H2,1-5H3,(H,21,27)(H2,20,23,24,25)
• InChIKey: VIYFDTGCJIXHGU-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}-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2,7,8-trimethylquinoline-4-carboxamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2,7,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.916638
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.9889777
• LogD (pH = 7.4): 3.035996
• Log P: 3.0366185
• 摩尔折射率: 108.2362 cm^3
• 极化性: 39.782665 Å^3
• 极化表面积: 109.92 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: 0.5
• LOG S: -2.29
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 4