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

• ChemBase编号: 733346
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1cc([nH]n1)N)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1n[nH]c(c1)N)C1CCCC1
• InChI: InChI=1S/C18H22N6O3/c1-27-17-10(8-20-16(25)13-7-15(19)23-22-13)6-12-14(21-17)9-24(18(12)26)11-4-2-3-5-11/h6-7,11H,2-5,8-9H2,1H3,(H,20,25)(H3,19,22,23)
• InChIKey: HEYDWNXQUIMGLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 126.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.767347
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.42684913
• LogD (pH = 7.4): 0.4251267
• Log P: 0.426942
• 摩尔折射率: 99.852 cm^3
• 极化性: 36.684586 Å^3

Provided by Chembridge

• 极化表面积: 126.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: -0.29
• LOG S: -2.96