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

• ChemBase编号: 434271
• 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)CNc1c(c(ncn1)C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1ncnc(c1C)C)C1CCCC1
• InChI: InChI=1S/C20H25N5O2/c1-12-13(2)22-11-23-18(12)21-9-14-8-16-17(24-19(14)27-3)10-25(20(16)26)15-6-4-5-7-15/h8,11,15H,4-7,9-10H2,1-3H3,(H,21,22,23)
• InChIKey: SHBUUGLEKURCNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-3-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-cyclopentyl-3-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-cyclopentyl-3-{[(5,6-dimethylpyrimidin-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): 1.6660721
• LogD (pH = 7.4): 2.1777549
• Log P: 2.1907432
• 摩尔折射率: 105.4121 cm^3
• 极化性: 38.699623 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: 2.5
• LOG S: -4.01
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5