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

• ChemBase编号: 506292
• 分子式: C18H15N3OS
• 平均质量: 321.3962
• 单一同位素质量: 321.09358312
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1sc(nc1C)c1ccccc1
• Canonical SMILES: Cc1nc(sc1CN1Cc2c(C1=O)cccn2)c1ccccc1
• InChI: InChI=1S/C18H15N3OS/c1-12-16(23-17(20-12)13-6-3-2-4-7-13)11-21-10-15-14(18(21)22)8-5-9-19-15/h2-9H,10-11H2,1H3
• InChIKey: JREMPOCDLCJQFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 13.965388
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.557348
• LogD (pH = 7.4): 2.558101
• Log P: 2.5581107
• 摩尔折射率: 100.1035 cm^3
• 极化性: 34.612366 Å^3

Provided by Chembridge

• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.66