2-{[4-amino-6-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide

• ChemBase编号: 477224
• 分子式: C14H19N7OS2
• 平均质量: 365.47696
• 单一同位素质量: 365.10925026
• SMILES: c12nc(cn1CCS2)CNc1nc(nc(c1)N)SCC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CSc1nc(NCc2cn3c(n2)SCC3)cc(n1)N
• InChI: InChI=1S/C14H19N7OS2/c1-20(2)12(22)8-24-13-18-10(15)5-11(19-13)16-6-9-7-21-3-4-23-14(21)17-9/h5,7H,3-4,6,8H2,1-2H3,(H3,15,16,18,19)
• InChIKey: LVKMPUWSMOHHNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-amino-6-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{[4-amino-6-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
• 别名: 2-({4-amino-6-[(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]pyrimidin-2-yl}thio)-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 17.624523
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.945721
• LogD (pH = 7.4): 0.43571764
• Log P: 0.7889726
• 摩尔折射率: 101.2045 cm^3
• 极化性: 36.707485 Å^3
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.77
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 6