3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[1-(pyrimidin-4-yl)ethyl]urea

• ChemBase编号: 765006
• 分子式: C10H12N6OS
• 平均质量: 264.30688
• 单一同位素质量: 264.07933003
• SMILES: n1c(NC(=O)NC(c2ncncc2)C)snc1C
• Canonical SMILES: O=C(NC(c1ccncn1)C)Nc1snc(n1)C
• InChI: InChI=1S/C10H12N6OS/c1-6(8-3-4-11-5-12-8)13-9(17)15-10-14-7(2)16-18-10/h3-6H,1-2H3,(H2,13,14,15,16,17)
• InChIKey: CCEDCJQRIWUZIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[1-(pyrimidin-4-yl)ethyl]urea
• IUPAC传统名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[1-(pyrimidin-4-yl)ethyl]urea
• 别名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-N'-(1-pyrimidin-4-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 10.2620945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0712173
• LogD (pH = 7.4): 1.0706768
• Log P: 1.0712527
• 摩尔折射率: 68.8624 cm^3
• 极化性: 24.802052 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.4
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 3