2-[4-({[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)phenyl]-N-cyclopropylacetamide

• ChemBase编号: 527723
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: s1c(nnc1N)C(NC(=O)Nc1ccc(CC(=O)NC2CC2)cc1)C
• Canonical SMILES: CC(c1nnc(s1)N)NC(=O)Nc1ccc(cc1)CC(=O)NC1CC1
• InChI: InChI=1S/C16H20N6O2S/c1-9(14-21-22-15(17)25-14)18-16(24)20-12-4-2-10(3-5-12)8-13(23)19-11-6-7-11/h2-5,9,11H,6-8H2,1H3,(H2,17,22)(H,19,23)(H2,18,20,24)
• InChIKey: HMIULQIOXXTDOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)phenyl]-N-cyclopropylacetamide
• IUPAC传统名: 2-[4-({[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)phenyl]-N-cyclopropylacetamide
• 别名: 2-{4-[({[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]amino}carbonyl)amino]phenyl}-N-cyclopropylacetamide

理论计算性质

JChem

• 极化性: 35.596153 Å^3
• 极化表面积: 122.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.403775
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.61790466
• LogD (pH = 7.4): 0.6179065
• Log P: 0.6179069
• 摩尔折射率: 97.6705 cm^3

Provided by Chembridge

• 极化表面积: 122.03 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 4
• Log P: -0.09
• LOG S: -3.06