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

• ChemBase编号: 433573
• 分子式: C17H15N5OS
• 平均质量: 337.3989
• 单一同位素质量: 337.09973113
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCc1cc(no1)c1ncccc1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C17H15N5OS/c1-10-11(2)24-17-15(10)16(20-9-21-17)19-8-12-7-14(22-23-12)13-5-3-4-6-18-13/h3-7,9H,8H2,1-2H3,(H,19,20,21)
• InChIKey: PQFDCWXTTKSBIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.380264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7218645
• LogD (pH = 7.4): 3.72991
• Log P: 3.7300134
• 摩尔折射率: 94.7872 cm^3
• 极化性: 36.186077 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.84
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4