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

• ChemBase编号: 845510
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(CC(=O)O)cc1)NC1CCNCC1
• Canonical SMILES: OC(=O)Cc1ccc(nc1)c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H21N5O2/c25-18(26)9-12-1-2-16(22-11-12)15-10-17(23-13-3-6-20-7-4-13)24-19-14(15)5-8-21-19/h1-2,5,8,10-11,13,20H,3-4,6-7,9H2,(H,25,26)(H2,21,23,24)
• InChIKey: PPOLBTQAHNKUEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8226593
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.2657629
• LogD (pH = 7.4): -1.0892657
• Log P: -1.0902766
• 摩尔折射率: 99.5188 cm^3
• 极化性: 39.36423 Å^3
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.13
• LOG S: -4.8
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 5