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

• ChemBase编号: 462182
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCN(CC)C)OC)C1CCCC1
• Canonical SMILES: CCN(CCC(=O)NCc1cc2C(=O)N(Cc2nc1OC)C1CCCC1)C
• InChI: InChI=1S/C20H30N4O3/c1-4-23(2)10-9-18(25)21-12-14-11-16-17(22-19(14)27-3)13-24(20(16)26)15-7-5-6-8-15/h11,15H,4-10,12-13H2,1-3H3,(H,21,25)
• InChIKey: QRNVYNLYAHLWNN-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)-3-[ethyl(methyl)amino]propanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-[ethyl(methyl)amino]propanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-[ethyl(methyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 13.971001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2547598
• LogD (pH = 7.4): -0.9069492
• Log P: 1.1076874
• 摩尔折射率: 104.7894 cm^3
• 极化性: 40.012524 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.72
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8