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

• ChemBase编号: 742969
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c1(c2ncc(C(=O)O)cc2Cl)c2c(nc(c1)NC1CCNCC1)[nH]cc2
• Canonical SMILES: Clc1cc(cnc1c1cc(NC2CCNCC2)nc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C18H18ClN5O2/c19-14-7-10(18(25)26)9-22-16(14)13-8-15(23-11-1-4-20-5-2-11)24-17-12(13)3-6-21-17/h3,6-9,11,20H,1-2,4-5H2,(H,25,26)(H2,21,23,24)
• InChIKey: YDDXXGRNLVUVEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-{6-[(piperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-carboxylic acid
• 别名: 5-chloro-6-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.445634
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.5611365
• LogD (pH = 7.4): -0.4640329
• Log P: -0.46552143
• 摩尔折射率: 100.2722 cm^3
• 极化性: 39.39232 Å^3
• 极化表面积: 102.93 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: 5
• 质子供体: 4
• Log P: 2.5
• LOG S: -4.05
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 4