1-(4-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 625483
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C19H21N7O2/c1-3-17-23-16(25-28-17)10-21-18-13-7-9-26(12(2)27)11-15(13)22-19(24-18)14-6-4-5-8-20-14/h4-6,8H,3,7,9-11H2,1-2H3,(H,21,22,24)
• InChIKey: UFKDCEYFUMBFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.821547
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0476587
• LogD (pH = 7.4): 2.0490143
• Log P: 2.0490317
• 摩尔折射率: 115.5201 cm^3
• 极化性: 38.92535 Å^3
• 极化表面积: 109.93 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: 7
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.88
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 5