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

• ChemBase编号: 717199
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12C(=O)N(Cc1nc(c(c2)CN1C(c2ncccc2)CCC1)OC)C(C)C
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CN1CCCC1c1ccccn1)C(C)C
• InChI: InChI=1S/C21H26N4O2/c1-14(2)25-13-18-16(21(25)26)11-15(20(23-18)27-3)12-24-10-6-8-19(24)17-7-4-5-9-22-17/h4-5,7,9,11,14,19H,6,8,10,12-13H2,1-3H3
• InChIKey: GZKMHZRALIYRNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-(propan-2-yl)-3-{[2-(pyridin-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-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-isopropyl-2-methoxy-3-{[2-(2-pyridinyl)-1-pyrrolidinyl]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): 1.5885879
• LogD (pH = 7.4): 2.2249808
• Log P: 2.2438574
• 摩尔折射率: 104.5119 cm^3
• 极化性: 40.11297 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: 1.01
• LOG S: -1.43
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5