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

• ChemBase编号: 605749
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(Cn1ncnc1)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(Cn1cncn1)C
• InChI: InChI=1S/C16H22N6O2/c1-4-21-8-14-13(16(21)23)5-12(15(20-14)24-3)6-18-11(2)7-22-10-17-9-19-22/h5,9-11,18H,4,6-8H2,1-3H3
• InChIKey: CTSSPWPPFPLBAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methoxy-3-({[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amino}methyl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-ethyl-2-methoxy-3-({[1-(1,2,4-triazol-1-yl)propan-2-yl]amino}methyl)-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-ethyl-2-methoxy-3-({[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]amino}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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8900366
• LogD (pH = 7.4): -0.22390436
• Log P: 0.19784437
• 摩尔折射率: 102.1639 cm^3
• 极化性: 33.946594 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.65
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7