4-{4-amino-6-[(4-methylphenyl)amino]-1,3,5-triazin-2-yl}-N,N-dimethylbenzamide

• ChemBase编号: 496955
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1c(nc(nc1c1ccc(C(=O)N(C)C)cc1)N)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Nc1nc(N)nc(n1)c1ccc(cc1)C(=O)N(C)C
• InChI: InChI=1S/C19H20N6O/c1-12-4-10-15(11-5-12)21-19-23-16(22-18(20)24-19)13-6-8-14(9-7-13)17(26)25(2)3/h4-11H,1-3H3,(H3,20,21,22,23,24)
• InChIKey: NYAJAPRSMJNIMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-amino-6-[(4-methylphenyl)amino]-1,3,5-triazin-2-yl}-N,N-dimethylbenzamide
• IUPAC传统名: 4-{4-amino-6-[(4-methylphenyl)amino]-1,3,5-triazin-2-yl}-N,N-dimethylbenzamide
• 别名: 4-{4-amino-6-[(4-methylphenyl)amino]-1,3,5-triazin-2-yl}-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.227066
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5993133
• LogD (pH = 7.4): 3.67257
• Log P: 3.6735911
• 摩尔折射率: 114.9243 cm^3
• 极化性: 38.069397 Å^3
• 极化表面积: 97.03 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: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.21
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4