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

• ChemBase编号: 708986
• 分子式: C17H15N7O
• 平均质量: 333.3473
• 单一同位素质量: 333.13380814
• SMILES: n1c(onc1c1cnccc1)C(Nc1nc(nc2c1cccn2)C)C
• Canonical SMILES: Cc1nc(NC(c2onc(n2)c2cccnc2)C)c2c(n1)nccc2
• InChI: InChI=1S/C17H15N7O/c1-10(17-23-14(24-25-17)12-5-3-7-18-9-12)20-16-13-6-4-8-19-15(13)21-11(2)22-16/h3-10H,1-2H3,(H,19,20,21,22)
• InChIKey: LJUNLTJMMWZUCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.775955
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6372857
• LogD (pH = 7.4): 2.6430435
• Log P: 2.6431174
• 摩尔折射率: 105.6519 cm^3
• 极化性: 35.158867 Å^3
• 极化表面积: 102.51 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: 7
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.83
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 4