{2-methoxy-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl}methanol

• ChemBase编号: 794859
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(cc1)OC)CO)NC
• Canonical SMILES: OCc1cc(ccc1OC)c1cc(NC)nc2c1cc[nH]2
• InChI: InChI=1S/C16H17N3O2/c1-17-15-8-13(12-5-6-18-16(12)19-15)10-3-4-14(21-2)11(7-10)9-20/h3-8,20H,9H2,1-2H3,(H2,17,18,19)
• InChIKey: MNYIGTWIAWEPCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-methoxy-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl}methanol
• IUPAC传统名: {2-methoxy-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl}methanol
• 别名: {2-methoxy-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.4949045
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.239522
• LogD (pH = 7.4): 1.981377
• Log P: 2.0112374
• 摩尔折射率: 83.8628 cm^3
• 极化性: 32.892025 Å^3
• 极化表面积: 70.17 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: 3
• 质子供体: 3
• Log P: 1.84
• LOG S: -2.84
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 4