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

• ChemBase编号: 554436
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: s1c(NC(=O)N(Cc2ncncc2)C)nnc1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nnc(s1)NC(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C16H16N6OS/c1-11-3-5-12(6-4-11)14-20-21-15(24-14)19-16(23)22(2)9-13-7-8-17-10-18-13/h3-8,10H,9H2,1-2H3,(H,19,21,23)
• InChIKey: ONWNXVZPQBEPHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.273192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.204655
• LogD (pH = 7.4): 2.2041326
• Log P: 2.2046852
• 摩尔折射率: 105.0931 cm^3
• 极化性: 34.97584 Å^3
• 极化表面积: 83.9 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: 1
• Log P: 1.4
• LOG S: -2.88
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4