N,N,4,5-tetramethyl-6-(1H-pyrazol-3-yl)pyrimidin-2-amine

• ChemBase编号: 560697
• 分子式: C11H15N5
• 平均质量: 217.2703
• 单一同位素质量: 217.13274551
• SMILES: c1(nc(c(c(n1)C)C)c1n[nH]cc1)N(C)C
• Canonical SMILES: CN(c1nc(C)c(c(n1)c1cc[nH]n1)C)C
• InChI: InChI=1S/C11H15N5/c1-7-8(2)13-11(16(3)4)14-10(7)9-5-6-12-15-9/h5-6H,1-4H3,(H,12,15)
• InChIKey: KQUFINYXPPAKRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4,5-tetramethyl-6-(1H-pyrazol-3-yl)pyrimidin-2-amine
• IUPAC传统名: N,N,4,5-tetramethyl-6-(1H-pyrazol-3-yl)pyrimidin-2-amine
• 别名: N,N,4,5-tetramethyl-6-(1H-pyrazol-3-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.95629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2028425
• LogD (pH = 7.4): 2.2044463
• Log P: 2.2044668
• 摩尔折射率: 64.8092 cm^3
• 极化性: 24.65832 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.38
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2