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

• ChemBase编号: 346203
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c12c(c3c4c(nc(c3)NC3CCNCC3)[nH]cc4)cccc1c(cc(n2)C)O
• Canonical SMILES: Cc1cc(O)c2c(n1)c(ccc2)c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H23N5O/c1-13-11-19(28)17-4-2-3-15(21(17)25-13)18-12-20(26-14-5-8-23-9-6-14)27-22-16(18)7-10-24-22/h2-4,7,10-12,14,23H,5-6,8-9H2,1H3,(H,25,28)(H2,24,26,27)
• InChIKey: TUSGSYDMANLGSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.7904415
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.9955997
• LogD (pH = 7.4): 0.0755158
• Log P: 2.214002
• 摩尔折射率: 111.2338 cm^3
• 极化性: 45.14904 Å^3
• 极化表面积: 85.86 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: 4
• 质子供体: 4
• Log P: 3.12
• LOG S: -4.69
• 极化表面积: 85.86 Å^2
• 可自由旋转的化学键: 3