6-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 450589
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: N1(C(=O)c2c(C1)nccc2)C(c1nc(c(s1)C)C)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccn2)c1sc(c(n1)C)C
• InChI: InChI=1S/C15H17N3OS/c1-4-13(14-17-9(2)10(3)20-14)18-8-12-11(15(18)19)6-5-7-16-12/h5-7,13H,4,8H2,1-3H3
• InChIKey: IMKRZOMCZNVNGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.947186
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2101274
• LogD (pH = 7.4): 2.2112012
• Log P: 2.211215
• 摩尔折射率: 78.619 cm^3
• 极化性: 29.80243 Å^3
• 极化表面积: 46.09 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: 1.72
• LOG S: -2.77
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3