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

• ChemBase编号: 491292
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1oc(nn1)C(C)(C)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C17H23N5O3/c1-6-22-9-12-11(14(22)23)7-10(13(19-12)24-5)8-18-16-21-20-15(25-16)17(2,3)4/h7H,6,8-9H2,1-5H3,(H,18,21)
• InChIKey: GWPZVEXUTYIKPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]methyl}-6-ethyl-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 3-{[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]methyl}-6-ethyl-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 3-{[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]methyl}-6-ethyl-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 10.458552
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4653946
• LogD (pH = 7.4): 1.4650409
• Log P: 1.4654014
• 摩尔折射率: 95.679 cm^3
• 极化性: 34.620213 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -3.14
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6