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

• ChemBase编号: 673849
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1c(=O)[nH]c(nc1)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C17H19N5O4/c1-4-22-8-13-11(17(22)25)5-10(16(21-13)26-3)6-19-14(23)12-7-18-9(2)20-15(12)24/h5,7H,4,6,8H2,1-3H3,(H,19,23)(H,18,20,24)
• InChIKey: CEEJRUPYYBLIFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.011691
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0741416
• LogD (pH = 7.4): -1.0833031
• Log P: -1.0740209
• 摩尔折射率: 93.0281 cm^3
• 极化性: 34.75168 Å^3
• 极化表面积: 112.99 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: 2
• Log P: -1.46
• LOG S: -1.87
• 极化表面积: 117.28 Å^2
• 可自由旋转的化学键: 5