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

• ChemBase编号: 348091
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: n1c(onc1C)C(Nc1c2c(nc(cc2C)C)ncn1)CC
• Canonical SMILES: CCC(c1onc(n1)C)Nc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C15H18N6O/c1-5-11(15-19-10(4)21-22-15)20-14-12-8(2)6-9(3)18-13(12)16-7-17-14/h6-7,11H,5H2,1-4H3,(H,16,17,18,20)
• InChIKey: HIDUBYFAXQMTOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.595718
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.617694
• LogD (pH = 7.4): 2.6269722
• Log P: 2.627092
• 摩尔折射率: 86.5544 cm^3
• 极化性: 31.152323 Å^3
• 极化表面积: 89.62 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: 1.21
• LOG S: -2.41
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4