N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N,2-dimethylthieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 668344
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: c1(c2c(nc(n1)C)ccs2)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(c1nc(C)nc2c1scc2)C
• InChI: InChI=1S/C14H16N4OS/c1-4-10-7-11(19-17-10)8-18(3)14-13-12(5-6-20-13)15-9(2)16-14/h5-7H,4,8H2,1-3H3
• InChIKey: ZMDKWKVTSUPNSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N,2-dimethylthieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N,2-dimethylthieno[3,2-d]pyrimidin-4-amine
• 别名: N-[(3-ethylisoxazol-5-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): 3.4763312
• LogD (pH = 7.4): 3.5433636
• Log P: 3.544289
• 摩尔折射率: 80.2074 cm^3
• 极化性: 30.475826 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.15
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4