N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 460637
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCCc1c(onc1C)C
• Canonical SMILES: Cc1onc(c1CCCNc1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C16H20N4OS/c1-9-12(4)22-16-14(9)15(18-8-19-16)17-7-5-6-13-10(2)20-21-11(13)3/h8H,5-7H2,1-4H3,(H,17,18,19)
• InChIKey: NDLHBUXTJVXMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.641573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6635687
• LogD (pH = 7.4): 3.672801
• Log P: 3.67292
• 摩尔折射率: 91.7716 cm^3
• 极化性: 33.26977 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.13
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5