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

• ChemBase编号: 561121
• 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)CN(C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CN(C)C)C1CCCC1
• InChI: InChI=1S/C18H26N4O3/c1-21(2)11-16(23)19-9-12-8-14-15(20-17(12)25-3)10-22(18(14)24)13-6-4-5-7-13/h8,13H,4-7,9-11H2,1-3H3,(H,19,23)
• InChIKey: WRBNJSPWAMHQIU-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)acetamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(dimethylamino)acetamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(dimethylamino)acetamide

理论计算性质

JChem

• Acid pKa: 13.940732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4787269
• LogD (pH = 7.4): 0.15911922
• Log P: 0.51386666
• 摩尔折射率: 95.3414 cm^3
• 极化性: 36.34026 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 0.56
• LOG S: -2.2
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6