3-[(cyclopentylamino)methyl]-2-methoxy-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 432572
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC1CCCC1)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC1CCCC1)CCc1ccccn1
• InChI: InChI=1S/C21H26N4O2/c1-27-20-15(13-23-16-6-2-3-7-16)12-18-19(24-20)14-25(21(18)26)11-9-17-8-4-5-10-22-17/h4-5,8,10,12,16,23H,2-3,6-7,9,11,13-14H2,1H3
• InChIKey: QWPPTYYYRGLBNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclopentylamino)methyl]-2-methoxy-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 3-[(cyclopentylamino)methyl]-2-methoxy-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 3-[(cyclopentylamino)methyl]-2-methoxy-6-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 14.009113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8087877
• LogD (pH = 7.4): 0.89765465
• Log P: 2.0613873
• 摩尔折射率: 103.8761 cm^3
• 极化性: 40.114914 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.06
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7