2-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}-3,5-dimethylpyridin-4-ol

• ChemBase编号: 542665
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(c(cnc1C)CC)NCc1c(c(c(cn1)C)O)C
• Canonical SMILES: CCc1cnc(nc1NCc1ncc(c(c1C)O)C)C
• InChI: InChI=1S/C15H20N4O/c1-5-12-7-16-11(4)19-15(12)18-8-13-10(3)14(20)9(2)6-17-13/h6-7H,5,8H2,1-4H3,(H,17,20)(H,16,18,19)
• InChIKey: YONCYDLAKOIUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}-3,5-dimethylpyridin-4-ol
• IUPAC传统名: 2-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}-3,5-dimethylpyridin-4-ol
• 别名: 2-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}-3,5-dimethylpyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.792952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3173223
• LogD (pH = 7.4): 3.005703
• Log P: 3.0291042
• 摩尔折射率: 81.493 cm^3
• 极化性: 29.713373 Å^3
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -3.84
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 4