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

• ChemBase编号: 864487
• 分子式: C15H23N5OS2
• 平均质量: 353.50602
• 单一同位素质量: 353.13440238
• SMILES: s1c(NC(=O)N(CCc2c(ncs2)C)C)nnc1C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)N(CCc1scnc1C)C)C
• InChI: InChI=1S/C15H23N5OS2/c1-5-6-10(2)13-18-19-14(23-13)17-15(21)20(4)8-7-12-11(3)16-9-22-12/h9-10H,5-8H2,1-4H3,(H,17,19,21)
• InChIKey: SEMYGKWLRUJCIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 96.1017 cm^3
• 极化性: 35.28649 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.3020525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9751844
• LogD (pH = 7.4): 2.974999
• Log P: 2.9755197

Provided by Chembridge

• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.15