1-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea

• ChemBase编号: 621527
• 分子式: C16H19N7O2S
• 平均质量: 373.43276
• 单一同位素质量: 373.13209388
• SMILES: n12c(=O)c(cnc1scc2)NC(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: O=C(Nc1cnc2n(c1=O)ccs2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C16H19N7O2S/c24-14-12(8-18-16-22(14)6-7-26-16)20-15(25)17-9-13-21-19-10-23(13)11-4-2-1-3-5-11/h6-8,10-11H,1-5,9H2,(H2,17,20,25)
• InChIKey: LYCOBLPAACYAQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.346466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45373833
• LogD (pH = 7.4): 0.45384437
• Log P: 0.45385015
• 摩尔折射率: 99.4789 cm^3
• 极化性: 36.755337 Å^3
• 极化表面积: 104.51 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: 5
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.67
• 极化表面积: 106.21 Å^2
• 可自由旋转的化学键: 4