3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}-1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea

• ChemBase编号: 706704
• 分子式: C16H17N5O2S2
• 平均质量: 375.46848
• 单一同位素质量: 375.08236681
• SMILES: n12c(=O)c(cnc1scc2)NC(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: O=C(Nc1cnc2n(c1=O)ccs2)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H17N5O2S2/c22-14-11(9-18-16-21(14)7-8-24-16)20-15(23)17-6-5-13-19-10-3-1-2-4-12(10)25-13/h7-9H,1-6H2,(H2,17,20,23)
• InChIKey: MFJFNKVQTMYHAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}-1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
• IUPAC传统名: 3-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}-1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
• 别名: N-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)-N'-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.36079
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8634396
• LogD (pH = 7.4): 1.864226
• Log P: 1.8642403
• 摩尔折射率: 97.3013 cm^3
• 极化性: 36.673943 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: 0.85
• LOG S: -2.66
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 4