N4-methyl-N4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidine-2,4,6-triamine

• ChemBase编号: 384556
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: n1c(cc(nc1N)N)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: Nc1nc(N)nc(c1)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C15H17N7/c1-21(14-9-13(16)19-15(17)20-14)10-11-3-5-12(6-4-11)22-8-2-7-18-22/h2-9H,10H2,1H3,(H4,16,17,19,20)
• InChIKey: ZPRSYZIEJBRDGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidine-2,4,6-triamine
• IUPAC传统名: N4-methyl-N4-{[4-(pyrazol-1-yl)phenyl]methyl}pyrimidine-2,4,6-triamine
• 别名: N~4~-methyl-N~4~-[4-(1H-pyrazol-1-yl)benzyl]-2,4,6-pyrimidinetriamine

理论计算性质

JChem

• Acid pKa: 17.080603
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7088947
• LogD (pH = 7.4): 1.9987365
• Log P: 2.17792
• 摩尔折射率: 90.099 cm^3
• 极化性: 32.297737 Å^3
• 极化表面积: 98.88 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: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.11
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 4