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

• ChemBase编号: 644544
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1ncnc(c1)COC)OC)C1CCCC1
• Canonical SMILES: COCc1ncnc(c1)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C20H25N5O3/c1-27-11-14-8-18(23-12-22-14)21-9-13-7-16-17(24-19(13)28-2)10-25(20(16)26)15-5-3-4-6-15/h7-8,12,15H,3-6,9-11H2,1-2H3,(H,21,22,23)
• InChIKey: AQCMQYWMCJTFCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.99759
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4880974
• LogD (pH = 7.4): 1.5030066
• Log P: 1.5032002
• 摩尔折射率: 106.8243 cm^3
• 极化性: 39.562157 Å^3
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.12
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 7