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

• ChemBase编号: 401044
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1cc2[nH]c(=O)[nH]c2cc1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C19H19N5O4/c1-3-24-9-15-12(18(24)26)6-11(17(21-15)28-2)8-20-16(25)10-4-5-13-14(7-10)23-19(27)22-13/h4-7H,3,8-9H2,1-2H3,(H,20,25)(H2,22,23,27)
• InChIKey: XHWNSGHDDVUKMT-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-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4939165
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6508101
• LogD (pH = 7.4): 0.6508089
• Log P: 0.6508122
• 摩尔折射率: 104.8551 cm^3
• 极化性: 37.370068 Å^3
• 极化表面积: 112.66 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: 5
• 质子供体: 3
• Log P: 0.58
• LOG S: -2.48
• 极化表面积: 120.18 Å^2
• 可自由旋转的化学键: 5