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

• ChemBase编号: 663591
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12nc(cc(c1cc[nH]2)c1nccc(c1)CO)NC1CCNCC1
• Canonical SMILES: OCc1ccnc(c1)c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H21N5O/c24-11-12-1-7-20-16(9-12)15-10-17(22-13-2-5-19-6-3-13)23-18-14(15)4-8-21-18/h1,4,7-10,13,19,24H,2-3,5-6,11H2,(H2,21,22,23)
• InChIKey: FIRZEGMTLOIDHN-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}pyridin-4-yl)methanol
• IUPAC传统名: {2-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-4-yl}methanol
• 别名: {2-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.504445
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.4013205
• LogD (pH = 7.4): -1.5171407
• Log P: 0.9808448
• 摩尔折射率: 95.0271 cm^3
• 极化性: 37.654087 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: 0.66
• LOG S: -1.11
• 极化表面积: 85.86 Å^2
• 可自由旋转的化学键: 4