N2,N2,5,6-tetramethyl-N4-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 361168
• 分子式: C16H20N8
• 平均质量: 324.3836
• 单一同位素质量: 324.18109268
• SMILES: n1c(nc(c(c1NCc1c(n2ncnc2)nccc1)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCc1cccnc1n1cncn1)N(C)C
• InChI: InChI=1S/C16H20N8/c1-11-12(2)21-16(23(3)4)22-14(11)19-8-13-6-5-7-18-15(13)24-10-17-9-20-24/h5-7,9-10H,8H2,1-4H3,(H,19,21,22)
• InChIKey: VLOVKHAJLQDGBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,5,6-tetramethyl-N4-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,5,6-tetramethyl-N4-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,5,6-tetramethyl-N~4~-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.269562
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.35481787
• LogD (pH = 7.4): 1.6726991
• Log P: 2.0491498
• 摩尔折射率: 97.5419 cm^3
• 极化性: 34.099293 Å^3
• 极化表面积: 84.65 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: 1
• Log P: 1.97
• LOG S: -3.25
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5