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

• ChemBase编号: 406749
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c12nc(cc(c1cc[nH]2)c1nc(C(O)C)ccc1)NC
• Canonical SMILES: CNc1cc(c2cccc(n2)C(O)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H16N4O/c1-9(20)12-4-3-5-13(18-12)11-8-14(16-2)19-15-10(11)6-7-17-15/h3-9,20H,1-2H3,(H2,16,17,19)
• InChIKey: YFLKRPIRTWUAGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.015461
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8068247
• LogD (pH = 7.4): 1.9844782
• Log P: 1.9873227
• 摩尔折射率: 78.8424 cm^3
• 极化性: 31.334055 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.02
• LOG S: -2.03
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 3