5-methyl-N2-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 623176
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: n1c(c(cnc1NCc1cn(nc1)c1cc(ccc1)C)C)N
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CNc1ncc(c(n1)N)C
• InChI: InChI=1S/C16H18N6/c1-11-4-3-5-14(6-11)22-10-13(9-20-22)8-19-16-18-7-12(2)15(17)21-16/h3-7,9-10H,8H2,1-2H3,(H3,17,18,19,21)
• InChIKey: OSOQMKIUOFCDIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N2-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-methyl-N2-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}pyrimidine-2,4-diamine
• 别名: 5-methyl-N~2~-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 15.315207
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.568248
• LogD (pH = 7.4): 2.6395912
• Log P: 2.8039656
• 摩尔折射率: 90.9327 cm^3
• 极化性: 32.852955 Å^3
• 极化表面积: 81.65 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: 2.94
• LOG S: -3.85
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 4