1-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 575263
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c1(c(n(nc1C)C)C)NC(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)C)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C16H19N7OS/c1-10-13(11(2)23(3)22-10)21-16(24)19-8-5-12-9-25-15(20-12)14-17-6-4-7-18-14/h4,6-7,9H,5,8H2,1-3H3,(H2,19,21,24)
• InChIKey: DERPWAKHCYRPRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-3-(trimethylpyrazol-4-yl)urea
• 别名: N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-N'-(1,3,5-trimethyl-1H-pyrazol-4-yl)urea

理论计算性质

Provided by Chembridge

• Log P: 1.45
• LOG S: -3.04
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 129.178 cm^3
• 极化性: 35.560326 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.412039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.44681
• LogD (pH = 7.4): 1.4474953
• Log P: 1.4475453