3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(1-methyl-5-oxopyrrolidin-3-yl)urea

• ChemBase编号: 353603
• 分子式: C12H19N5O2S
• 平均质量: 297.37656
• 单一同位素质量: 297.12594587
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NC1CC(=O)N(C1)C
• Canonical SMILES: O=C(Nc1nnc(s1)C(C)(C)C)NC1CC(=O)N(C1)C
• InChI: InChI=1S/C12H19N5O2S/c1-12(2,3)9-15-16-11(20-9)14-10(19)13-7-5-8(18)17(4)6-7/h7H,5-6H2,1-4H3,(H2,13,14,16,19)
• InChIKey: DTYSBVQFARZLPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(1-methyl-5-oxopyrrolidin-3-yl)urea
• IUPAC传统名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(1-methyl-5-oxopyrrolidin-3-yl)urea
• 别名: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-(1-methyl-5-oxopyrrolidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 10.327717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7266248
• LogD (pH = 7.4): 0.72614455
• Log P: 0.72663164
• 摩尔折射率: 77.5428 cm^3
• 极化性: 28.536161 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 1.83
• LOG S: -2.93
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3