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

• ChemBase编号: 566952
• 分子式: C10H17N5OS
• 平均质量: 255.33988
• 单一同位素质量: 255.11538119
• SMILES: n1c(NC(=O)NC2CN(CCC2)C)snc1C
• Canonical SMILES: CN1CCCC(C1)NC(=O)Nc1snc(n1)C
• InChI: InChI=1S/C10H17N5OS/c1-7-11-10(17-14-7)13-9(16)12-8-4-3-5-15(2)6-8/h8H,3-6H2,1-2H3,(H2,11,12,13,14,16)
• InChIKey: XCMVRRXCHUGLGM-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-methylpiperidin-3-yl)urea
• IUPAC传统名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(1-methylpiperidin-3-yl)urea
• 别名: N-(1-methylpiperidin-3-yl)-N'-(3-methyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.272653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2893709
• LogD (pH = 7.4): 0.47306085
• Log P: 1.112184
• 摩尔折射率: 68.8441 cm^3
• 极化性: 25.118547 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.14
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2