6-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 789990
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C1N(Cc2csc(n2)N2CCCC2)Cc2c1cccn2
• InChI: InChI=1S/C15H16N4OS/c20-14-12-4-3-5-16-13(12)9-19(14)8-11-10-21-15(17-11)18-6-1-2-7-18/h3-5,10H,1-2,6-9H2
• InChIKey: BJXRSBFKAZNHHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.962773
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5481361
• LogD (pH = 7.4): 1.5490819
• Log P: 1.5490941
• 摩尔折射率: 81.547 cm^3
• 极化性: 30.387497 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 1.32
• LOG S: -2.52
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3