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

• ChemBase编号: 471340
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC1CCCCCC1)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC1CCCCCC1)CCc1ccccn1
• InChI: InChI=1S/C23H30N4O2/c1-29-22-17(15-25-18-8-4-2-3-5-9-18)14-20-21(26-22)16-27(23(20)28)13-11-19-10-6-7-12-24-19/h6-7,10,12,14,18,25H,2-5,8-9,11,13,15-16H2,1H3
• InChIKey: YDMJTLVAOBFIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cycloheptylamino)methyl]-2-methoxy-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 3-[(cycloheptylamino)methyl]-2-methoxy-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 3-[(cycloheptylamino)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: 14.009114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.034560543
• LogD (pH = 7.4): 1.5942672
• Log P: 2.9505246
• 摩尔折射率: 113.0781 cm^3
• 极化性: 43.79732 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: 2.87
• LOG S: -3.23
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7