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

• ChemBase编号: 357746
• 分子式: C10H13N5OS2
• 平均质量: 283.37312
• 单一同位素质量: 283.05615206
• SMILES: n1c(NC(=O)N(Cc2nc(cs2)C)C)snc1C
• Canonical SMILES: Cc1csc(n1)CN(C(=O)Nc1snc(n1)C)C
• InChI: InChI=1S/C10H13N5OS2/c1-6-5-17-8(11-6)4-15(3)10(16)13-9-12-7(2)14-18-9/h5H,4H2,1-3H3,(H,12,13,14,16)
• InChIKey: DCTHHUANGLEXAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.228717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5880886
• LogD (pH = 7.4): 1.5876265
• Log P: 1.5882498
• 摩尔折射率: 72.25 cm^3
• 极化性: 26.16769 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.9
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3