1-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea

• ChemBase编号: 755807
• 分子式: C15H17N5O2S2
• 平均质量: 363.45778
• 单一同位素质量: 363.08236681
• SMILES: n12c(=O)c(cnc1scc2)NC(=O)NC(c1nc(c(s1)C)C)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)Nc1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C15H17N5O2S2/c1-4-10(12-17-8(2)9(3)24-12)18-14(22)19-11-7-16-15-20(13(11)21)5-6-23-15/h5-7,10H,4H2,1-3H3,(H2,18,19,22)
• InChIKey: GTWSKIRZDNVQFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• IUPAC传统名: 1-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-3-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• 别名: N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-N'-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 12.340613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0366244
• LogD (pH = 7.4): 2.0371249
• Log P: 2.0371356
• 摩尔折射率: 94.2711 cm^3
• 极化性: 35.557877 Å^3
• 极化表面积: 86.69 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: 2
• Log P: 0.79
• LOG S: -2.52
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 4