1-(2-{[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 857104
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(nc(c(cn1)C(=O)C)C)N(Cc1cn(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1)CN(c1ncc(c(n1)C)C(=O)C)C
• InChI: InChI=1S/C14H19N5O/c1-5-19-9-12(6-16-19)8-18(4)14-15-7-13(11(3)20)10(2)17-14/h6-7,9H,5,8H2,1-4H3
• InChIKey: UCJZYJBYZGBKKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(1-ethylpyrazol-4-yl)methyl](methyl)amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-{2-[[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-4-methylpyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.754274
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0333494
• LogD (pH = 7.4): 1.0347068
• Log P: 1.0347241
• 摩尔折射率: 90.3558 cm^3
• 极化性: 28.877308 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.77
• LOG S: -2.66
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5