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

• ChemBase编号: 445643
• 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)CCCN)OC)C1CCCC1
• Canonical SMILES: NCCCC(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C18H26N4O3/c1-25-17-12(10-20-16(23)7-4-8-19)9-14-15(21-17)11-22(18(14)24)13-5-2-3-6-13/h9,13H,2-8,10-11,19H2,1H3,(H,20,23)
• InChIKey: KKVUKRDDAFLBGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.96489
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.794346
• LogD (pH = 7.4): -2.2342334
• Log P: 0.22391227
• 摩尔折射率: 94.7265 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.94
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 7