N,5,6-trimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 709546
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: c12c(sc(c2C)C)ncnc1N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(c1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C14H16N4OS/c1-8-5-11(19-17-8)6-18(4)13-12-9(2)10(3)20-14(12)16-7-15-13/h5,7H,6H2,1-4H3
• InChIKey: AKJUJBGSKWLLSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,6-trimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N,5,6-trimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: N,5,6-trimethyl-N-[(3-methylisoxazol-5-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2887871
• LogD (pH = 7.4): 3.295312
• Log P: 3.2953956
• 摩尔折射率: 81.3782 cm^3
• 极化性: 29.746614 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.82
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3