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

• ChemBase编号: 733953
• 分子式: C13H13N3OS
• 平均质量: 259.32682
• 单一同位素质量: 259.07793305
• SMILES: N1(C(=O)c2c(C1)nccc2)C(c1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)C(N1Cc2c(C1=O)cccn2)C
• InChI: InChI=1S/C13H13N3OS/c1-8(12-7-18-9(2)15-12)16-6-11-10(13(16)17)4-3-5-14-11/h3-5,7-8H,6H2,1-2H3
• InChIKey: ATIWWQMZKYXJTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.951169
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0414039
• LogD (pH = 7.4): 1.0428137
• Log P: 1.0428318
• 摩尔折射率: 69.0387 cm^3
• 极化性: 26.210917 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.73
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2