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

• ChemBase编号: 335950
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1nc(ncc1CC)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1nc(C)ncc1CC)C1CCCC1
• InChI: InChI=1S/C21H27N5O2/c1-4-14-10-22-13(2)24-19(14)23-11-15-9-17-18(25-20(15)28-3)12-26(21(17)27)16-7-5-6-8-16/h9-10,16H,4-8,11-12H2,1-3H3,(H,22,23,24)
• InChIKey: YDRRWIPJSOPDGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997611
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.307361
• LogD (pH = 7.4): 2.9983535
• Log P: 3.0219283
• 摩尔折射率: 110.046 cm^3
• 极化性: 40.537094 Å^3
• 极化表面积: 80.24 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: 1
• Log P: 2.85
• LOG S: -4.42
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6