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

• ChemBase编号: 717427
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1(CC1)N)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1(N)CC1)C1CCCC1
• InChI: InChI=1S/C18H24N4O3/c1-25-15-11(9-20-17(24)18(19)6-7-18)8-13-14(21-15)10-22(16(13)23)12-4-2-3-5-12/h8,12H,2-7,9-10,19H2,1H3,(H,20,24)
• InChIKey: MNXUPFGAJHKBTQ-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)cyclopropane-1-carboxamide
• IUPAC传统名: 1-amino-N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclopropane-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]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.911245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.192912
• LogD (pH = 7.4): -0.534417
• Log P: 0.39195
• 摩尔折射率: 92.5231 cm^3
• 极化性: 35.621426 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: -0.6
• LOG S: -2.51
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5