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

• ChemBase编号: 629172
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: c1(c2c(nc(n1)C)scc2)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CN(c1nc(C)nc2c1ccs2)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C15H16N4OS/c1-9-16-14(12-5-6-21-15(12)17-9)19(2)8-11-7-13(20-18-11)10-3-4-10/h5-7,10H,3-4,8H2,1-2H3
• InChIKey: LMPDJIALCAGAQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N,2-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-[(5-cyclopropylisoxazol-3-yl)methyl]-N,2-dimethylthieno[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): 3.401406
• LogD (pH = 7.4): 3.503588
• Log P: 3.5050619
• 摩尔折射率: 83.257 cm^3
• 极化性: 30.949066 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: 2.9
• LOG S: -3.87
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4