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

• ChemBase编号: 421490
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c2c(nc(c1)NC1CCNCC1)[nH]cc2)c1c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)c1cc(NC2CCNCC2)nc2c1cc[nH]2)O
• InChI: InChI=1S/C19H22N4O/c1-12-2-3-17(24)16(10-12)15-11-18(22-13-4-7-20-8-5-13)23-19-14(15)6-9-21-19/h2-3,6,9-11,13,20,24H,4-5,7-8H2,1H3,(H2,21,22,23)
• InChIKey: DYJHSHJXHJJYPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6404085
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.81734455
• LogD (pH = 7.4): 0.3122318
• Log P: 2.1844838
• 摩尔折射率: 97.7622 cm^3
• 极化性: 38.488667 Å^3
• 极化表面积: 72.97 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: 4
• Log P: 2.61
• LOG S: -2.19
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 3