N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 757659
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: n1(c(cc(n1)C)CNc1nc(nc(c1C)C)C)C
• Canonical SMILES: Cc1nc(NCc2cc(nn2C)C)c(c(n1)C)C
• InChI: InChI=1S/C13H19N5/c1-8-6-12(18(5)17-8)7-14-13-9(2)10(3)15-11(4)16-13/h6H,7H2,1-5H3,(H,14,15,16)
• InChIKey: SZKNDXSWEKUTNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.94292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24967591
• LogD (pH = 7.4): 1.4763354
• Log P: 1.5831684
• 摩尔折射率: 85.4717 cm^3
• 极化性: 26.731678 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.51
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3