2-({2-amino-6-[6-(benzyloxy)pyridin-3-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 401754
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(nc(cc1NCCO)c1cnc(OCc2ccccc2)cc1)N
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1ccc(nc1)OCc1ccccc1
• InChI: InChI=1S/C18H19N5O2/c19-18-22-15(10-16(23-18)20-8-9-24)14-6-7-17(21-11-14)25-12-13-4-2-1-3-5-13/h1-7,10-11,24H,8-9,12H2,(H3,19,20,22,23)
• InChIKey: AQDDLALFPSJMOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-amino-6-[6-(benzyloxy)pyridin-3-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({2-amino-6-[6-(benzyloxy)pyridin-3-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({2-amino-6-[6-(benzyloxy)pyridin-3-yl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.555266
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.1079015
• LogD (pH = 7.4): 2.177149
• Log P: 2.2533917
• 摩尔折射率: 98.1649 cm^3
• 极化性: 37.27898 Å^3
• 极化表面积: 106.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.65
• LOG S: -3.92
• 极化表面积: 106.18 Å^2
• 可自由旋转的化学键: 7