1-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 456164
• 分子式: C11H13N5OS
• 平均质量: 263.31882
• 单一同位素质量: 263.08408106
• SMILES: n1c(NC(=O)N(Cc2cnccc2)C)snc1C
• Canonical SMILES: O=C(N(Cc1cccnc1)C)Nc1snc(n1)C
• InChI: InChI=1S/C11H13N5OS/c1-8-13-10(18-15-8)14-11(17)16(2)7-9-4-3-5-12-6-9/h3-6H,7H2,1-2H3,(H,13,14,15,17)
• InChIKey: XBGSZMSSZGHMPF-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-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 1-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(pyridin-3-ylmethyl)urea
• 别名: N-methyl-N'-(3-methyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.232948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3303753
• LogD (pH = 7.4): 1.4015615
• Log P: 1.4031934
• 摩尔折射率: 70.9662 cm^3
• 极化性: 25.639175 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: 0.4
• LOG S: -0.16
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3