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

• ChemBase编号: 433152
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1CN(CCC1)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)C1CCCN(C1)C
• InChI: InChI=1S/C18H26N4O3/c1-4-22-11-15-14(18(22)24)8-13(17(20-15)25-3)9-19-16(23)12-6-5-7-21(2)10-12/h8,12H,4-7,9-11H2,1-3H3,(H,19,23)
• InChIKey: VWTHXYVEQAVMIK-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)-1-methylpiperidine-3-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1-methylpiperidine-3-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1-methylpiperidine-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.97
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.9864767
• LogD (pH = 7.4): -1.4490498
• Log P: 0.26700756
• 摩尔折射率: 95.8201 cm^3
• 极化性: 36.340294 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.971509
• 质子受体: 5