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

• ChemBase编号: 642851
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC1CCOC1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC1COCC1
• InChI: InChI=1S/C15H21N3O3/c1-3-18-8-13-12(15(18)19)6-10(14(17-13)20-2)7-16-11-4-5-21-9-11/h6,11,16H,3-5,7-9H2,1-2H3
• InChIKey: RFRPINWDSJSDID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.011522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.971917
• LogD (pH = 7.4): -0.29840705
• Log P: 0.13943441
• 摩尔折射率: 79.1887 cm^3
• 极化性: 30.29935 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.53
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5