N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(methylamino)acetamide

• ChemBase编号: 515292
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CNC)OC)C1CCCC1
• Canonical SMILES: CNCC(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C17H24N4O3/c1-18-9-15(22)19-8-11-7-13-14(20-16(11)24-2)10-21(17(13)23)12-5-3-4-6-12/h7,12,18H,3-6,8-10H2,1-2H3,(H,19,22)
• InChIKey: ZWHCPQPXMDUPLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9329605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8401358
• LogD (pH = 7.4): -1.2834423
• Log P: 0.13081872
• 摩尔折射率: 90.0467 cm^3
• 极化性: 34.5056 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.58
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6