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

• ChemBase编号: 757496
• 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(c(cn1)C)CC)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1ncc(c(n1)CC)C)C1CCCC1
• InChI: InChI=1S/C21H27N5O2/c1-4-17-13(2)10-22-21(25-17)23-11-14-9-16-18(24-19(14)28-3)12-26(20(16)27)15-7-5-6-8-15/h9-10,15H,4-8,11-12H2,1-3H3,(H,22,23,25)
• InChIKey: XOEYYLOGLGSYOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-3-{[(4-ethyl-5-methylpyrimidin-2-yl)amino]methyl}-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-cyclopentyl-3-{[(4-ethyl-5-methylpyrimidin-2-yl)amino]methyl}-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-cyclopentyl-3-{[(4-ethyl-5-methylpyrimidin-2-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: 13.970155
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9634044
• LogD (pH = 7.4): 2.9754515
• Log P: 2.9756074
• 摩尔折射率: 109.6715 cm^3
• 极化性: 40.539433 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: 2.95
• LOG S: -4.5
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6