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

• ChemBase编号: 448026
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1nc(cc(n1)C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1nc(C)cc(n1)C)C1CCCC1
• InChI: InChI=1S/C20H25N5O2/c1-12-8-13(2)23-20(22-12)21-10-14-9-16-17(24-18(14)27-3)11-25(19(16)26)15-6-4-5-7-15/h8-9,15H,4-7,10-11H2,1-3H3,(H,21,22,23)
• InChIKey: DLYTUKUIIKFDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-3-{[(4,6-dimethylpyrimidin-2-yl)amino]methyl}-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-cyclopentyl-3-{[(4,6-dimethylpyrimidin-2-yl)amino]methyl}-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-cyclopentyl-3-{[(4,6-dimethylpyrimidin-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: 13.929444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7362835
• LogD (pH = 7.4): 1.8906386
• Log P: 1.8930204
• 摩尔折射率: 104.5949 cm^3
• 极化性: 38.702034 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.95
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5