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

• ChemBase编号: 339857
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1ncnc(c1)OC)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1ncnc(c1)OC)C1CCCC1
• InChI: InChI=1S/C19H23N5O3/c1-26-17-8-16(21-11-22-17)20-9-12-7-14-15(23-18(12)27-2)10-24(19(14)25)13-5-3-4-6-13/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,20,21,22)
• InChIKey: HDAHSVLPSKUYBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997548
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8959991
• LogD (pH = 7.4): 1.9815279
• Log P: 1.9827378
• 摩尔折射率: 102.5561 cm^3
• 极化性: 37.720016 Å^3
• 极化表面积: 89.47 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: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.77
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 6