2-methoxy-5-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]phenol

• ChemBase编号: 849725
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1cc(c(cc1)OC)O)C
• Canonical SMILES: COc1ccc(cc1O)CCNc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C18H22N4O2/c1-11-9-17(22-18(20-11)12(2)13(3)21-22)19-8-7-14-5-6-16(24-4)15(23)10-14/h5-6,9-10,19,23H,7-8H2,1-4H3
• InChIKey: NRUDATZGKVFPJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]phenol
• IUPAC传统名: 2-methoxy-5-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]phenol
• 别名: 2-methoxy-5-{2-[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 10.022301
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5427585
• LogD (pH = 7.4): 2.5420687
• Log P: 2.5431013
• 摩尔折射率: 105.2566 cm^3
• 极化性: 35.133186 Å^3
• 极化表面积: 71.68 Å^2
• 可自由旋转的化学键: 5
• 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: -4.24
• 极化表面积: 71.68 Å^2
• 可自由旋转的化学键: 5