6-(3,5-dimethoxyphenyl)-N2-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

• ChemBase编号: 510883
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(nc(nc1c1cc(cc(c1)OC)OC)N)Nc1ccc(cc1)C
• Canonical SMILES: COc1cc(OC)cc(c1)c1nc(Nc2ccc(cc2)C)nc(n1)N
• InChI: InChI=1S/C18H19N5O2/c1-11-4-6-13(7-5-11)20-18-22-16(21-17(19)23-18)12-8-14(24-2)10-15(9-12)25-3/h4-10H,1-3H3,(H3,19,20,21,22,23)
• InChIKey: UEQWUCSFPGCAGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,5-dimethoxyphenyl)-N2-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 6-(3,5-dimethoxyphenyl)-N2-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
• 别名: 6-(3,5-dimethoxyphenyl)-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.220798
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.9657216
• LogD (pH = 7.4): 4.0316653
• Log P: 4.0325766
• 摩尔折射率: 108.9789 cm^3
• 极化性: 36.59132 Å^3
• 极化表面积: 95.18 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: 4.46
• LOG S: -5.47
• 极化表面积: 95.18 Å^2
• 可自由旋转的化学键: 5