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

• ChemBase编号: 620568
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1c(noc1CNc1c2c(nc(n1)C)CN(C(=O)C)CC2)C(C)(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1onc(n1)C(C)(C)C)C
• InChI: InChI=1S/C17H24N6O2/c1-10-19-13-9-23(11(2)24)7-6-12(13)15(20-10)18-8-14-21-16(22-25-14)17(3,4)5/h6-9H2,1-5H3,(H,18,19,20)
• InChIKey: SYMFUKJGRYMCNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.977183
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9889115
• LogD (pH = 7.4): 2.1759233
• Log P: 2.1789217
• 摩尔折射率: 96.3378 cm^3
• 极化性: 35.010532 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.31
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 4