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

• ChemBase编号: 635348
• 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)C(N(C)C)CC)OC)C1CCCC1
• Canonical SMILES: CCC(C(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)N(C)C
• InChI: InChI=1S/C20H30N4O3/c1-5-17(23(2)3)18(25)21-11-13-10-15-16(22-19(13)27-4)12-24(20(15)26)14-8-6-7-9-14/h10,14,17H,5-9,11-12H2,1-4H3,(H,21,25)
• InChIKey: ZJKKIEMZRBSFEH-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-(dimethylamino)butanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(dimethylamino)butanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(dimethylamino)butanamide

理论计算性质

JChem

• Acid pKa: 13.947273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9115632
• LogD (pH = 7.4): 0.8574878
• Log P: 1.6051533
• 摩尔折射率: 104.3593 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.16
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7