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

• ChemBase编号: 346278
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c1(c(nn(c1)C)C)c1nc(N(Cc2c(nn(c2)C)C)C)ncc1
• Canonical SMILES: Cn1cc(c(n1)C)CN(c1nccc(n1)c1cn(nc1C)C)C
• InChI: InChI=1S/C16H21N7/c1-11-13(9-22(4)19-11)8-21(3)16-17-7-6-15(18-16)14-10-23(5)20-12(14)2/h6-7,9-10H,8H2,1-5H3
• InChIKey: ANHZIEVXYUNLIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7101809
• LogD (pH = 7.4): 1.7125444
• Log P: 1.7125746
• 摩尔折射率: 113.4635 cm^3
• 极化性: 34.568356 Å^3
• 极化表面积: 64.66 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: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.39
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4