N4-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 533732
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: c1(c(n(nc1)C)C)C(Nc1nc(nc(c1)C)N)C
• Canonical SMILES: Cc1cc(nc(n1)N)NC(c1cnn(c1C)C)C
• InChI: InChI=1S/C12H18N6/c1-7-5-11(17-12(13)15-7)16-8(2)10-6-14-18(4)9(10)3/h5-6,8H,1-4H3,(H3,13,15,16,17)
• InChIKey: YFVQUEHDOAZBHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-methyl-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.027777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.98653144
• LogD (pH = 7.4): 0.11621224
• Log P: 0.86667085
• 摩尔折射率: 85.552 cm^3
• 极化性: 26.191946 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: 1.08
• LOG S: -1.92
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 3