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

• ChemBase编号: 770806
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c12C(=O)N(Cc1nc(c(c2)CN(Cc1n(cnn1)CC)C)OC)C(C)C
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CN(Cc1nncn1CC)C)C(C)C
• InChI: InChI=1S/C18H26N6O2/c1-6-23-11-19-21-16(23)10-22(4)8-13-7-14-15(20-17(13)26-5)9-24(12(2)3)18(14)25/h7,11-12H,6,8-10H2,1-5H3
• InChIKey: SEMKZPCCEXXVQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-2-methoxy-6-(propan-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 3-({[(4-ethyl-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-6-isopropyl-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 3-{[[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]methyl}-6-isopropyl-2-methoxy-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2781408
• LogD (pH = 7.4): 0.33623952
• Log P: 0.3370329
• 摩尔折射率: 102.048 cm^3
• 极化性: 37.622143 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.56
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7