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

• ChemBase编号: 529625
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1cnc(nc1)CC)OC)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1cc2c(nc1OC)CN(C2=O)CC
• InChI: InChI=1S/C18H21N5O3/c1-4-15-19-8-12(9-20-15)16(24)21-7-11-6-13-14(22-17(11)26-3)10-23(5-2)18(13)25/h6,8-9H,4-5,7,10H2,1-3H3,(H,21,24)
• InChIKey: OYFDXFZDMGFHCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.980687
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.65463114
• LogD (pH = 7.4): 0.65464437
• Log P: 0.6546456
• 摩尔折射率: 96.8339 cm^3
• 极化性: 35.72666 Å^3
• 极化表面积: 97.31 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: 0.29
• LOG S: -3.35
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 6