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

• ChemBase编号: 835811
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(c(nn(c1C)CC)C)C(Nc1nc(nc(c1)C)c1cnccc1)C
• Canonical SMILES: CCn1nc(c(c1C)C(Nc1cc(C)nc(n1)c1cccnc1)C)C
• InChI: InChI=1S/C19H24N6/c1-6-25-15(5)18(14(4)24-25)13(3)22-17-10-12(2)21-19(23-17)16-8-7-9-20-11-16/h7-11,13H,6H2,1-5H3,(H,21,22,23)
• InChIKey: ZIWUUWQXYAXDMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.174257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2306194
• LogD (pH = 7.4): 2.7222984
• Log P: 2.73411
• 摩尔折射率: 123.4999 cm^3
• 极化性: 38.029533 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.85
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5