2-[(2-methyl-5-propylpyrimidin-4-yl)amino]-1-(pyridin-3-yl)ethan-1-ol

• ChemBase编号: 680095
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(c(cnc1C)CCC)NCC(c1cnccc1)O
• Canonical SMILES: CCCc1cnc(nc1NCC(c1cccnc1)O)C
• InChI: InChI=1S/C15H20N4O/c1-3-5-13-9-17-11(2)19-15(13)18-10-14(20)12-6-4-7-16-8-12/h4,6-9,14,20H,3,5,10H2,1-2H3,(H,17,18,19)
• InChIKey: DZXKERFNINSCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methyl-5-propylpyrimidin-4-yl)amino]-1-(pyridin-3-yl)ethan-1-ol
• IUPAC传统名: 2-[(2-methyl-5-propylpyrimidin-4-yl)amino]-1-(pyridin-3-yl)ethanol
• 别名: 2-[(2-methyl-5-propylpyrimidin-4-yl)amino]-1-pyridin-3-ylethanol

理论计算性质

JChem

• Acid pKa: 13.852712
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1618804
• LogD (pH = 7.4): 1.9141752
• Log P: 1.9388351
• 摩尔折射率: 80.5154 cm^3
• 极化性: 29.878105 Å^3
• 极化表面积: 70.93 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -1.48
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 6