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

• ChemBase编号: 431915
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: n1(nc(cc1C)C)CCN(c1nc(c2cn(nc2)C)ccn1)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN(c1nccc(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C16H21N7/c1-12-9-13(2)23(20-12)8-7-21(3)16-17-6-5-15(19-16)14-10-18-22(4)11-14/h5-6,9-11H,7-8H2,1-4H3
• InChIKey: SEQRUIAGTOTSTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8533597
• LogD (pH = 7.4): 1.8579547
• Log P: 1.8580135
• 摩尔折射率: 113.4981 cm^3
• 极化性: 34.57326 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 1.75
• LOG S: -2.97
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5