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

• ChemBase编号: 676347
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(nc(nc(n1)CNC(=O)c1c2c(nc(c1)C)ccc(c2)C)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2cc(C)nc3c2cc(C)cc3)nc(n1)N(C)C
• InChI: InChI=1S/C18H21N7O/c1-10-5-6-14-12(7-10)13(8-11(2)21-14)16(26)20-9-15-22-17(19)24-18(23-15)25(3)4/h5-8H,9H2,1-4H3,(H,20,26)(H2,19,22,23,24)
• InChIKey: RJEGWZAWCQNOPU-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}-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2,6-dimethylquinoline-4-carboxamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.831139
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.4935477
• LogD (pH = 7.4): 2.536245
• Log P: 2.5368116
• 摩尔折射率: 103.195 cm^3
• 极化性: 38.01891 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: 0.04
• LOG S: -3.11
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 4