2-[(6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 595604
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c12c(ccn1C)c(c1cc(ncn1)NCCO)ccn2
• Canonical SMILES: OCCNc1ncnc(c1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C14H15N5O/c1-19-6-3-11-10(2-4-16-14(11)19)12-8-13(15-5-7-20)18-9-17-12/h2-4,6,8-9,20H,5,7H2,1H3,(H,15,17,18)
• InChIKey: JMCRQUNPSRAVAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-yl)amino]ethanol
• 别名: 2-{[6-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.585541
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8816177
• LogD (pH = 7.4): 0.93149924
• Log P: 0.9321725
• 摩尔折射率: 78.065 cm^3
• 极化性: 30.345232 Å^3
• 极化表面积: 75.86 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: 1.78
• LOG S: -2.69
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4