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

• ChemBase编号: 861885
• 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(ncc1)NCc1c(nn(c1)C)C
• Canonical SMILES: Cn1cc(c(n1)C)CNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C15H19N7/c1-10-12(8-21(3)19-10)7-17-15-16-6-5-14(18-15)13-9-22(4)20-11(13)2/h5-6,8-9H,7H2,1-4H3,(H,16,17,18)
• InChIKey: YXLVIVQXYKOKOU-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]pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.399747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0743302
• LogD (pH = 7.4): 1.0772712
• Log P: 1.0773089
• 摩尔折射率: 109.2287 cm^3
• 极化性: 32.726566 Å^3
• 极化表面积: 73.45 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: 1
• Log P: 0.67
• LOG S: -1.94
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4