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

• ChemBase编号: 588982
• 分子式: C17H15N7O
• 平均质量: 333.3473
• 单一同位素质量: 333.13380814
• SMILES: c1(nc(on1)CCNc1nc(nc2c1cccn2)C)c1ncccc1
• Canonical SMILES: Cc1nc(NCCc2onc(n2)c2ccccn2)c2c(n1)nccc2
• InChI: InChI=1S/C17H15N7O/c1-11-21-15-12(5-4-9-19-15)16(22-11)20-10-7-14-23-17(24-25-14)13-6-2-3-8-18-13/h2-6,8-9H,7,10H2,1H3,(H,19,20,21,22)
• InChIKey: ALMRNQNOPOSVCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.8
• LOG S: -3.15
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 105.4854 cm^3
• 极化性: 35.089867 Å^3
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.761236
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6964417
• LogD (pH = 7.4): 2.6965141
• Log P: 2.696515