6-methyl-N4-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 494113
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: n1c(NC(c2ccc(n3ncnc3)cc2)C)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)NC(c1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C15H17N7/c1-10-7-14(21-15(16)19-10)20-11(2)12-3-5-13(6-4-12)22-9-17-8-18-22/h3-9,11H,1-2H3,(H3,16,19,20,21)
• InChIKey: ICMKJKLVAKHUII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.031916
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.21471627
• LogD (pH = 7.4): 0.8872516
• Log P: 1.6385484
• 摩尔折射率: 89.0347 cm^3
• 极化性: 32.04235 Å^3
• 极化表面积: 94.54 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: 2.3
• LOG S: -3.32
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 4