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

• ChemBase编号: 620042
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1c(onc1CCNc1nc(nc2c1cccn2)C)C1OCCC1
• Canonical SMILES: Cc1nc(NCCc2noc(n2)C2CCCO2)c2c(n1)nccc2
• InChI: InChI=1S/C16H18N6O2/c1-10-19-14-11(4-2-7-17-14)15(20-10)18-8-6-13-21-16(24-22-13)12-5-3-9-23-12/h2,4,7,12H,3,5-6,8-9H2,1H3,(H,17,18,19,20)
• InChIKey: UGNKMBZBQAGEHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.793053
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0199714
• LogD (pH = 7.4): 2.020044
• Log P: 2.020045
• 摩尔折射率: 90.9673 cm^3
• 极化性: 33.062412 Å^3
• 极化表面积: 98.85 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: -0.55
• LOG S: -3.1
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 5