4-[({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)methyl]-1,3-thiazol-2-amine

• ChemBase编号: 600034
• 分子式: C12H13N5S2
• 平均质量: 291.39512
• 单一同位素质量: 291.06123744
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C12H13N5S2/c1-6-7(2)19-11-9(6)10(15-5-16-11)14-3-8-4-18-12(13)17-8/h4-5H,3H2,1-2H3,(H2,13,17)(H,14,15,16)
• InChIKey: ZFCDQTOYVWNWDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)methyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-[({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)methyl]-1,3-thiazol-2-amine
• 别名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.397497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8003604
• LogD (pH = 7.4): 2.8392892
• Log P: 2.839802
• 摩尔折射率: 80.0923 cm^3
• 极化性: 29.088697 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.2
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3