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

• ChemBase编号: 776516
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1ncc(nc1)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C17H19N5O3/c1-4-22-9-14-12(17(22)24)5-11(16(21-14)25-3)7-20-15(23)13-8-18-10(2)6-19-13/h5-6,8H,4,7,9H2,1-3H3,(H,20,23)
• InChIKey: DCWWAONTTRRSPZ-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)-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-5-methylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.524782
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4394791
• LogD (pH = 7.4): -0.439476
• Log P: -0.43947566
• 摩尔折射率: 90.824 cm^3
• 极化性: 33.897724 Å^3
• 极化表面积: 97.31 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: 1
• Log P: 0.49
• LOG S: -2.11
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5