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

• ChemBase编号: 700868
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c2c3c(nc(c2)NC2CCNCC2)[nH]cc3)nc2c(cc1CO)cccc2
• Canonical SMILES: OCc1cc2ccccc2nc1c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H23N5O/c28-13-15-11-14-3-1-2-4-19(14)26-21(15)18-12-20(25-16-5-8-23-9-6-16)27-22-17(18)7-10-24-22/h1-4,7,10-12,16,23,28H,5-6,8-9,13H2,(H2,24,25,27)
• InChIKey: VXBXAMSRHBNMNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.597526
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.9941386
• LogD (pH = 7.4): -0.14124316
• Log P: 2.3561718
• 摩尔折射率: 111.1053 cm^3
• 极化性: 45.243576 Å^3
• 极化表面积: 85.86 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: 4
• Log P: 1.93
• LOG S: -3.67
• 极化表面积: 85.86 Å^2
• 可自由旋转的化学键: 4