1-[2-({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)-4-methylpyrimidin-5-yl]ethan-1-one

• ChemBase编号: 697154
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(ncc(c1)CNc1nc(c(cn1)C(=O)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C18H19N5O2/c1-12-17(13(2)24)10-20-18(22-12)19-8-14-9-21-23(11-14)15-5-4-6-16(7-15)25-3/h4-7,9-11H,8H2,1-3H3,(H,19,20,22)
• InChIKey: RUHCLJBUXQOYFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)-4-methylpyrimidin-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}amino)-4-methylpyrimidin-5-yl]ethanone
• 别名: 1-[2-({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)-4-methylpyrimidin-5-yl]ethanone

理论计算性质

JChem

• Acid pKa: 14.013815
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.541032
• LogD (pH = 7.4): 1.5429136
• Log P: 1.5429376
• 摩尔折射率: 97.2939 cm^3
• 极化性: 36.209206 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.35
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6