N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2-dimethylthieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 457564
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: c1(CN(c2c3c(nc(n2)C)ccs3)C)c(onc1C)C
• Canonical SMILES: Cc1nc2ccsc2c(n1)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C14H16N4OS/c1-8-11(9(2)19-17-8)7-18(4)14-13-12(5-6-20-13)15-10(3)16-14/h5-6H,7H2,1-4H3
• InChIKey: YYWCNTQXRHERCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2-dimethylthieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2-dimethylthieno[3,2-d]pyrimidin-4-amine
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N,2-dimethylthieno[3,2-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): 3.105603
• LogD (pH = 7.4): 3.175252
• Log P: 3.1762166
• 摩尔折射率: 80.8527 cm^3
• 极化性: 30.399162 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: 2.96
• LOG S: -4.2
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3