6-ethyl-2-methoxy-3-{[(1-propylpiperidin-4-yl)amino]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 589571
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC1CCN(CC1)CCC)OC)CC
• Canonical SMILES: CCCN1CCC(CC1)NCc1cc2c(nc1OC)CN(C2=O)CC
• InChI: InChI=1S/C19H30N4O2/c1-4-8-22-9-6-15(7-10-22)20-12-14-11-16-17(21-18(14)25-3)13-23(5-2)19(16)24/h11,15,20H,4-10,12-13H2,1-3H3
• InChIKey: HTKLEMOPJBQYQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methoxy-3-{[(1-propylpiperidin-4-yl)amino]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-ethyl-2-methoxy-3-{[(1-propylpiperidin-4-yl)amino]methyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-ethyl-2-methoxy-3-{[(1-propylpiperidin-4-yl)amino]methyl}-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 14.011548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.330367
• LogD (pH = 7.4): -1.258297
• Log P: 1.1443446
• 摩尔折射率: 100.3023 cm^3
• 极化性: 38.471542 Å^3
• 极化表面积: 57.7 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: 1.71
• LOG S: -3.19
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7