N-[2-(dimethylamino)ethyl]-N-ethyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 328745
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: c1(cn(nc1)C)c1nc(ncc1)N(CCN(C)C)CC
• Canonical SMILES: CCN(c1nccc(n1)c1cnn(c1)C)CCN(C)C
• InChI: InChI=1S/C14H22N6/c1-5-20(9-8-18(2)3)14-15-7-6-13(17-14)12-10-16-19(4)11-12/h6-7,10-11H,5,8-9H2,1-4H3
• InChIKey: AGPULBIYIOWJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-ethyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-ethyl-N',N'-dimethyl-N-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]ethane-1,2-diamine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2915114
• LogD (pH = 7.4): 0.43657672
• Log P: 1.6729536
• 摩尔折射率: 93.5322 cm^3
• 极化性: 31.789246 Å^3
• 极化表面积: 50.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -1.7
• 极化表面积: 50.08 Å^2