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

• ChemBase编号: 425821
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CNC(=O)N)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CNC(=O)N)C1CCCC1
• InChI: InChI=1S/C17H23N5O4/c1-26-15-10(7-19-14(23)8-20-17(18)25)6-12-13(21-15)9-22(16(12)24)11-4-2-3-5-11/h6,11H,2-5,7-9H2,1H3,(H,19,23)(H3,18,20,25)
• InChIKey: ZRHWFTYHGPGVBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.643011
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8164626
• LogD (pH = 7.4): -0.8164608
• Log P: -0.8164606
• 摩尔折射率: 93.3926 cm^3
• 极化性: 35.40875 Å^3
• 极化表面积: 126.65 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: 3
• Log P: -0.97
• LOG S: -2.32
• 极化表面积: 126.65 Å^2
• 可自由旋转的化学键: 6