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

• ChemBase编号: 522462
• 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)CNc1ncnc(c1)CC)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1ncnc(c1)CC)C1CCCC1
• InChI: InChI=1S/C20H25N5O2/c1-3-14-9-18(23-12-22-14)21-10-13-8-16-17(24-19(13)27-2)11-25(20(16)26)15-6-4-5-7-15/h8-9,12,15H,3-7,10-11H2,1-2H3,(H,21,22,23)
• InChIKey: NJZLVGAFGNJHTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-3-{[(6-ethylpyrimidin-4-yl)amino]methyl}-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-cyclopentyl-3-{[(6-ethylpyrimidin-4-yl)amino]methyl}-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-cyclopentyl-3-{[(6-ethylpyrimidin-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: 13.997605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.863222
• LogD (pH = 7.4): 2.3652973
• Log P: 2.3778577
• 摩尔折射率: 104.9978 cm^3
• 极化性: 38.773705 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: 2.57
• LOG S: -4.07
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6