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

• ChemBase编号: 621910
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: c1(c(nn(c1)C)C)c1nc(N(Cc2cn(nc2)C)C)ncc1
• Canonical SMILES: Cn1ncc(c1)CN(c1nccc(n1)c1cn(nc1C)C)C
• InChI: InChI=1S/C15H19N7/c1-11-13(10-22(4)19-11)14-5-6-16-15(18-14)20(2)8-12-7-17-21(3)9-12/h5-7,9-10H,8H2,1-4H3
• InChIKey: VCUHSZSTXZZJGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5794356
• LogD (pH = 7.4): 1.5811821
• Log P: 1.5812044
• 摩尔折射率: 108.872 cm^3
• 极化性: 32.806686 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: 0.86
• LOG S: -2.1
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4