N4,N4,5-trimethyl-N2-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 383536
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: n1c(c(cnc1NCc1ccc(n2ncnc2)cc1)C)N(C)C
• Canonical SMILES: CN(c1nc(NCc2ccc(cc2)n2cncn2)ncc1C)C
• InChI: InChI=1S/C16H19N7/c1-12-8-18-16(21-15(12)22(2)3)19-9-13-4-6-14(7-5-13)23-11-17-10-20-23/h4-8,10-11H,9H2,1-3H3,(H,18,19,21)
• InChIKey: AMLHRHOARXRYHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.419214
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3853629
• LogD (pH = 7.4): 2.424161
• Log P: 2.5409944
• 摩尔折射率: 94.7938 cm^3
• 极化性: 33.884556 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.94
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5