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

• ChemBase编号: 600248
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c12C(=O)N(Cc1nc(c(c2)CN1CCN(c2nccnc2)CC1)OC)C(C)C
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CN1CCN(CC1)c1cnccn1)C(C)C
• InChI: InChI=1S/C20H26N6O2/c1-14(2)26-13-17-16(20(26)27)10-15(19(23-17)28-3)12-24-6-8-25(9-7-24)18-11-21-4-5-22-18/h4-5,10-11,14H,6-9,12-13H2,1-3H3
• InChIKey: NNFSLQKJXRVJFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999707
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.4604178
• LogD (pH = 7.4): 0.9244643
• Log P: 0.93518347
• 摩尔折射率: 107.8404 cm^3
• 极化性: 40.380207 Å^3
• 极化表面积: 74.69 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: 6
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.58
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5