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

• ChemBase编号: 719370
• 分子式: C12H17N5
• 平均质量: 231.29688
• 单一同位素质量: 231.14839557
• SMILES: c1(c(nn(c1C)CC)C)c1nc(ncc1)NC
• Canonical SMILES: CNc1nccc(n1)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C12H17N5/c1-5-17-9(3)11(8(2)16-17)10-6-7-14-12(13-4)15-10/h6-7H,5H2,1-4H3,(H,13,14,15)
• InChIKey: QPNWQQFGVKVVHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.416767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3463006
• LogD (pH = 7.4): 1.3499284
• Log P: 1.3499748
• 摩尔折射率: 81.0195 cm^3
• 极化性: 26.413864 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 1.38
• LOG S: -2.07
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3