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

• ChemBase编号: 840595
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCNC
• Canonical SMILES: CNCCNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C12H18N6/c1-9-10(8-18(3)17-9)11-4-5-14-12(16-11)15-7-6-13-2/h4-5,8,13H,6-7H2,1-3H3,(H,14,15,16)
• InChIKey: ABCCEYJWDAJCEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[2-(methylamino)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[2-(methylamino)ethyl]pyrimidin-2-amine
• 别名: N-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-N'-methylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 15.124556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7344186
• LogD (pH = 7.4): -1.5911578
• Log P: 0.4292021
• 摩尔折射率: 83.8456 cm^3
• 极化性: 28.019754 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -0.42
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5