6-(3,5-dimethyl-1H-pyrazol-4-yl)-N2,N2-diethylpyrimidine-2,4-diamine

• ChemBase编号: 835496
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: c1(nc(cc(c2c([nH]nc2C)C)n1)N)N(CC)CC
• Canonical SMILES: CCN(c1nc(N)cc(n1)c1c(C)n[nH]c1C)CC
• InChI: InChI=1S/C13H20N6/c1-5-19(6-2)13-15-10(7-11(14)16-13)12-8(3)17-18-9(12)4/h7H,5-6H2,1-4H3,(H,17,18)(H2,14,15,16)
• InChIKey: DEDYLSBCRFXPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,5-dimethyl-1H-pyrazol-4-yl)-N2,N2-diethylpyrimidine-2,4-diamine
• IUPAC传统名: 6-(3,5-dimethyl-1H-pyrazol-4-yl)-N2,N2-diethylpyrimidine-2,4-diamine
• 别名: 6-(3,5-dimethyl-1H-pyrazol-4-yl)-N~2~,N~2~-diethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.258217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6612312
• LogD (pH = 7.4): 1.9778494
• Log P: 1.983904
• 摩尔折射率: 79.8008 cm^3
• 极化性: 29.467602 Å^3
• 极化表面积: 83.72 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: 3.06
• LOG S: -3.71
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4