5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 795313
• 分子式: C14H15N5S2
• 平均质量: 317.4324
• 单一同位素质量: 317.07688751
• SMILES: c12c(sc(c2C)C)ncnc1N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C14H15N5S2/c1-7-8(2)20-13-11(7)12(16-6-17-13)19-4-3-9-10(5-19)21-14(15)18-9/h6H,3-5H2,1-2H3,(H2,15,18)
• InChIKey: AHQLTLKHIMMTJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.750538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5521867
• LogD (pH = 7.4): 3.5951765
• Log P: 3.5957472
• 摩尔折射率: 87.3652 cm^3
• 极化性: 31.957962 Å^3
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.98
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 1