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

• ChemBase编号: 588113
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC1CCOCC1)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC1CCOCC1)CCc1ccccn1
• InChI: InChI=1S/C21H26N4O3/c1-27-20-15(13-23-17-6-10-28-11-7-17)12-18-19(24-20)14-25(21(18)26)9-5-16-4-2-3-8-22-16/h2-4,8,12,17,23H,5-7,9-11,13-14H2,1H3
• InChIKey: JRBJVOKNPOTZRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.66787153
• 摩尔折射率: 105.9384 cm^3
• 极化性: 40.81726 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.009112
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0904973
• LogD (pH = 7.4): -0.3414122

Provided by Chembridge

• Log P: 0.4
• LOG S: -1.03
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1