N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,4-dimethylpyrimidin-2-amine

• ChemBase编号: 774998
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: c1(c([nH]nc1C)C)CCN(c1nc(ccn1)C)C
• Canonical SMILES: Cc1ccnc(n1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C13H19N5/c1-9-5-7-14-13(15-9)18(4)8-6-12-10(2)16-17-11(12)3/h5,7H,6,8H2,1-4H3,(H,16,17)
• InChIKey: CYQUSFRPLVZJTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,4-dimethylpyrimidin-2-amine
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,4-dimethylpyrimidin-2-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,4-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.273243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.593004
• LogD (pH = 7.4): 1.6158874
• Log P: 1.6161853
• 摩尔折射率: 74.4846 cm^3
• 极化性: 26.814508 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 1.5
• LOG S: -2.27
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4