3-(dimethyl-1,2-oxazol-4-yl)-N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)propanamide

• ChemBase编号: 748074
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCc1c(onc1C)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C19H24N4O4/c1-5-23-10-16-15(19(23)25)8-13(18(21-16)26-4)9-20-17(24)7-6-14-11(2)22-27-12(14)3/h8H,5-7,9-10H2,1-4H3,(H,20,24)
• InChIKey: XMWQFTLJHRTMEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.913706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5988038
• LogD (pH = 7.4): 0.59885883
• Log P: 0.59885967
• 摩尔折射率: 100.7539 cm^3
• 极化性: 37.329258 Å^3
• 极化表面积: 97.56 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: 1
• Log P: 0.18
• LOG S: -3.38
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7