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

• ChemBase编号: 535408
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CN(CC)C)OC)C1CCCC1
• Canonical SMILES: CCN(CC(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)C
• InChI: InChI=1S/C19H28N4O3/c1-4-22(2)12-17(24)20-10-13-9-15-16(21-18(13)26-3)11-23(19(15)25)14-7-5-6-8-14/h9,14H,4-8,10-12H2,1-3H3,(H,20,24)
• InChIKey: NQPNGFVVJCSYNA-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-[ethyl(methyl)amino]acetamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-[ethyl(methyl)amino]acetamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-[ethyl(methyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.9475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3847988
• LogD (pH = 7.4): 0.34077498
• Log P: 0.8706746
• 摩尔折射率: 100.09 cm^3
• 极化性: 38.17594 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.76
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7