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

• ChemBase编号: 527596
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: n1c(noc1C)c1ccc(CNc2nc(nc3c2cccn3)C)cc1
• Canonical SMILES: Cc1nc(NCc2ccc(cc2)c2noc(n2)C)c2c(n1)nccc2
• InChI: InChI=1S/C18H16N6O/c1-11-21-17-15(4-3-9-19-17)18(22-11)20-10-13-5-7-14(8-6-13)16-23-12(2)25-24-16/h3-9H,10H2,1-2H3,(H,19,20,21,22)
• InChIKey: BEEGTGRCXZGINN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.504856
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.393939
• LogD (pH = 7.4): 3.3940053
• Log P: 3.394006
• 摩尔折射率: 108.4286 cm^3
• 极化性: 35.96399 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: 1.82
• LOG S: -3.95
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4