{8-methyl-2-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]quinolin-3-yl}methanol

• ChemBase编号: 744919
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(nc2c(cc1CO)cccc2C)c1c2c(nc(c1)NC)[nH]cc2
• Canonical SMILES: OCc1cc2cccc(c2nc1c1cc(NC)nc2c1cc[nH]2)C
• InChI: InChI=1S/C19H18N4O/c1-11-4-3-5-12-8-13(10-24)18(23-17(11)12)15-9-16(20-2)22-19-14(15)6-7-21-19/h3-9,24H,10H2,1-2H3,(H2,20,21,22)
• InChIKey: FXCXKFSXLVDLAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {8-methyl-2-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]quinolin-3-yl}methanol
• IUPAC传统名: {8-methyl-2-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]quinolin-3-yl}methanol
• 别名: {8-methyl-2-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]quinolin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.604633
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0590084
• LogD (pH = 7.4): 3.2232509
• Log P: 3.225835
• 摩尔折射率: 95.9901 cm^3
• 极化性: 38.849613 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: 2.4
• LOG S: -4.68
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 3