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

• ChemBase编号: 722447
• 分子式: C18H19N7O3
• 平均质量: 381.38856
• 单一同位素质量: 381.1549375
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1cc2c(n(nn2)C)nc1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C18H19N7O3/c1-4-25-9-14-12(18(25)27)5-11(17(21-14)28-3)8-20-16(26)10-6-13-15(19-7-10)24(2)23-22-13/h5-7H,4,8-9H2,1-3H3,(H,20,26)
• InChIKey: IUNKTMLQKLTBIY-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)-3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.692806
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.0801481
• LogD (pH = 7.4): 0.080150515
• Log P: 0.08015075
• 摩尔折射率: 111.9301 cm^3
• 极化性: 37.582283 Å^3
• 极化表面积: 115.13 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: 7
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.13
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 5