2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-(thiophen-2-yl)ethan-1-ol

• ChemBase编号: 778867
• 分子式: C14H14N4OS
• 平均质量: 286.35216
• 单一同位素质量: 286.08883209
• SMILES: c1(nc(nc2c1cccn2)C)NCC(c1sccc1)O
• Canonical SMILES: Cc1nc(NCC(c2cccs2)O)c2c(n1)nccc2
• InChI: InChI=1S/C14H14N4OS/c1-9-17-13-10(4-2-6-15-13)14(18-9)16-8-11(19)12-5-3-7-20-12/h2-7,11,19H,8H2,1H3,(H,15,16,17,18)
• InChIKey: JLDSSGARSCQTAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-(thiophen-2-yl)ethan-1-ol
• IUPAC传统名: 2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-(thiophen-2-yl)ethanol
• 别名: 2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]-1-(2-thienyl)ethanol

理论计算性质

JChem

• Acid pKa: 13.681836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2850733
• LogD (pH = 7.4): 2.285142
• Log P: 2.285143
• 摩尔折射率: 80.8131 cm^3
• 极化性: 29.938484 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: 0.87
• LOG S: -2.79
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 4