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

• ChemBase编号: 758768
• 分子式: C13H19N7OS
• 平均质量: 321.40126
• 单一同位素质量: 321.13717926
• SMILES: n1c(nn(c1C)C)NC(=O)NCCc1n2c(=NCCC2)sc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C13H19N7OS/c1-9-16-11(18-19(9)2)17-12(21)14-6-4-10-8-22-13-15-5-3-7-20(10)13/h8H,3-7H2,1-2H3,(H2,14,17,18,21)
• InChIKey: LHGBTBSCHLXDSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.692003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5394605
• LogD (pH = 7.4): -0.28832647
• Log P: -0.17209806
• 摩尔折射率: 101.0019 cm^3
• 极化性: 32.014202 Å^3
• 极化表面积: 87.44 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: 1.33
• LOG S: -2.68
• 极化表面积: 87.44 Å^2
• 可自由旋转的化学键: 4