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

• ChemBase编号: 689978
• 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)C(N)(C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C(N)(C)C)C1CCCC1
• InChI: InChI=1S/C18H26N4O3/c1-18(2,19)17(24)20-9-11-8-13-14(21-15(11)25-3)10-22(16(13)23)12-6-4-5-7-12/h8,12H,4-7,9-10,19H2,1-3H3,(H,20,24)
• InChIKey: MEELJMRRUPDPNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.92754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.083769
• LogD (pH = 7.4): -0.55966365
• Log P: 0.6997685
• 摩尔折射率: 94.4793 cm^3
• 极化性: 36.34026 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.24
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5