5,7-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 372248
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCc1nc(on1)CC(C)C
• Canonical SMILES: CC(Cc1onc(n1)CNc1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C16H20N6O/c1-9(2)5-13-21-12(22-23-13)7-17-15-14-10(3)6-11(4)20-16(14)19-8-18-15/h6,8-9H,5,7H2,1-4H3,(H,17,18,19,20)
• InChIKey: ZGIKTBYUTURKCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.356286
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9766238
• LogD (pH = 7.4): 2.9864008
• Log P: 2.986527
• 摩尔折射率: 91.313 cm^3
• 极化性: 32.989548 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.96
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5