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

• ChemBase编号: 659362
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC1COCCC1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC1CCCOC1
• InChI: InChI=1S/C16H23N3O3/c1-3-19-9-14-13(16(19)20)7-11(15(18-14)21-2)8-17-12-5-4-6-22-10-12/h7,12,17H,3-6,8-10H2,1-2H3
• InChIKey: VKJIXJCGZFBBCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methoxy-3-{[(oxan-3-yl)amino]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-ethyl-2-methoxy-3-[(oxan-3-ylamino)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-ethyl-2-methoxy-3-[(tetrahydro-2H-pyran-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): -1.6294011
• LogD (pH = 7.4): 0.08668802
• Log P: 0.6567971
• 摩尔折射率: 83.8333 cm^3
• 极化性: 32.134346 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: 0.32
• LOG S: -3.01
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5