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

• ChemBase编号: 619426
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: n1c(NC(=O)N(Cc2cc(ncc2)C)C)snc1C
• Canonical SMILES: Cc1nccc(c1)CN(C(=O)Nc1snc(n1)C)C
• InChI: InChI=1S/C12H15N5OS/c1-8-6-10(4-5-13-8)7-17(3)12(18)15-11-14-9(2)16-19-11/h4-6H,7H2,1-3H3,(H,14,15,16,18)
• InChIKey: DSHRBSAREDBRAV-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-[(2-methylpyridin-4-yl)methyl]urea
• IUPAC传统名: 1-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[(2-methylpyridin-4-yl)methyl]urea
• 别名: N-methyl-N-[(2-methylpyridin-4-yl)methyl]-N'-(3-methyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.233052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1990385
• LogD (pH = 7.4): 1.5945597
• Log P: 1.6039212
• 摩尔折射率: 75.5577 cm^3
• 极化性: 27.39451 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: 0.9
• LOG S: -0.69
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3