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

• ChemBase编号: 579424
• 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)Cc1sc(nc1C)CCC
• Canonical SMILES: CCCc1nc(c(s1)CN1Cc2c(C1=O)cccn2)C
• InChI: InChI=1S/C15H17N3OS/c1-3-5-14-17-10(2)13(20-14)9-18-8-12-11(15(18)19)6-4-7-16-12/h4,6-7H,3,5,8-9H2,1-2H3
• InChIKey: XKLXVRXQKTWISM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.965389
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7997346
• LogD (pH = 7.4): 1.8014872
• Log P: 1.8015097
• 摩尔折射率: 78.6705 cm^3
• 极化性: 29.800451 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.95
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4