N2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 361107
• 分子式: C11H16N6
• 平均质量: 232.28494
• 单一同位素质量: 232.14364454
• SMILES: n1c(c(cnc1NCc1c(n(nc1)C)C)C)N
• Canonical SMILES: Cc1cnc(nc1N)NCc1cnn(c1C)C
• InChI: InChI=1S/C11H16N6/c1-7-4-13-11(16-10(7)12)14-5-9-6-15-17(3)8(9)2/h4,6H,5H2,1-3H3,(H3,12,13,14,16)
• InChIKey: JLAJWFFEDCWCKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methylpyrimidine-2,4-diamine
• 别名: N~2~-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methyl-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 15.303739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40373686
• LogD (pH = 7.4): 0.66780084
• Log P: 0.83214706
• 摩尔折射率: 81.5829 cm^3
• 极化性: 24.35693 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.72
• LOG S: -1.51
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 3