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

• ChemBase编号: 741013
• 分子式: C15H12N6OS
• 平均质量: 324.36038
• 单一同位素质量: 324.07933003
• SMILES: n1c(onc1CNc1nc(nc2c1cccn2)C)c1sccc1
• Canonical SMILES: Cc1nc(NCc2noc(n2)c2cccs2)c2c(n1)nccc2
• InChI: InChI=1S/C15H12N6OS/c1-9-18-13-10(4-2-6-16-13)14(19-9)17-8-12-20-15(22-21-12)11-5-3-7-23-11/h2-7H,8H2,1H3,(H,16,17,18,19)
• InChIKey: JFDDTPWTVCERBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.438348
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9919572
• LogD (pH = 7.4): 2.9920187
• Log P: 2.9920194
• 摩尔折射率: 100.079 cm^3
• 极化性: 32.909817 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: 1.27
• LOG S: -3.27
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4