1-amino-N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclobutane-1-carboxamide

• ChemBase编号: 411880
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1(N)CCC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1(N)CCC1)C1CCCC1
• InChI: InChI=1S/C19H26N4O3/c1-26-16-12(10-21-18(25)19(20)7-4-8-19)9-14-15(22-16)11-23(17(14)24)13-5-2-3-6-13/h9,13H,2-8,10-11,20H2,1H3,(H,21,25)
• InChIKey: ZFWBYQLRRDIXEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclobutane-1-carboxamide
• IUPAC传统名: 1-amino-N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclobutane-1-carboxamide
• 别名: 1-amino-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.921807
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8858894
• LogD (pH = 7.4): -0.3036794
• Log P: 0.8365187
• 摩尔折射率: 97.1241 cm^3
• 极化性: 37.455887 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: -0.04
• LOG S: -3.09
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5