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

• ChemBase编号: 762657
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c12C(=O)N(Cc1nc(c(c2)CN1C(c2nccs2)CCC1)OC)C(C)C
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CN1CCCC1c1nccs1)C(C)C
• InChI: InChI=1S/C19H24N4O2S/c1-12(2)23-11-15-14(19(23)24)9-13(17(21-15)25-3)10-22-7-4-5-16(22)18-20-6-8-26-18/h6,8-9,12,16H,4-5,7,10-11H2,1-3H3
• InChIKey: DLBWCRZQUQPPIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999698
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6334114
• LogD (pH = 7.4): 2.1011558
• Log P: 2.1120172
• 摩尔折射率: 101.7264 cm^3
• 极化性: 38.814785 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5