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

• ChemBase编号: 770505
• 分子式: C19H27N5O4
• 平均质量: 389.44878
• 单一同位素质量: 389.20630437
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CNC(=O)N(C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CNC(=O)N(C)C)C1CCCC1
• InChI: InChI=1S/C19H27N5O4/c1-23(2)19(27)21-10-16(25)20-9-12-8-14-15(22-17(12)28-3)11-24(18(14)26)13-6-4-5-7-13/h8,13H,4-7,9-11H2,1-3H3,(H,20,25)(H,21,27)
• InChIKey: JHAAOKGLOMLQPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.717624
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36911044
• LogD (pH = 7.4): -0.36910868
• Log P: -0.36910847
• 摩尔折射率: 103.186 cm^3
• 极化性: 39.064327 Å^3
• 极化表面积: 103.87 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: 2
• Log P: 0.06
• LOG S: -3.4
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 6