N,2-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 790994
• 分子式: C17H15N5OS
• 平均质量: 337.3989
• 单一同位素质量: 337.09973113
• SMILES: c1(c2c(nc(n1)C)scc2)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: Cc1nc(N(Cc2onc(c2)c2cccnc2)C)c2c(n1)scc2
• InChI: InChI=1S/C17H15N5OS/c1-11-19-16(14-5-7-24-17(14)20-11)22(2)10-13-8-15(21-23-13)12-4-3-6-18-9-12/h3-9H,10H2,1-2H3
• InChIKey: POOVRWAVULRJDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}thieno[2,3-d]pyrimidin-4-amine
• 别名: N,2-dimethyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3529263
• LogD (pH = 7.4): 3.4700134
• Log P: 3.471679
• 摩尔折射率: 93.9209 cm^3
• 极化性: 36.26753 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.5
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4