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

• ChemBase编号: 615732
• 分子式: C15H19FN6O2S
• 平均质量: 366.4137632
• 单一同位素质量: 366.1274231
• SMILES: s1c(nnc1N)C(NC(=O)Nc1cc(NC(=O)C(C)C)c(cc1)F)C
• Canonical SMILES: O=C(NC(c1nnc(s1)N)C)Nc1ccc(c(c1)NC(=O)C(C)C)F
• InChI: InChI=1S/C15H19FN6O2S/c1-7(2)12(23)20-11-6-9(4-5-10(11)16)19-15(24)18-8(3)13-21-22-14(17)25-13/h4-8H,1-3H3,(H2,17,22)(H,20,23)(H2,18,19,24)
• InChIKey: HLKFIQVCILSJHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.74516
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.7217926
• LogD (pH = 7.4): 1.7217764
• Log P: 1.7217951
• 摩尔折射率: 96.7136 cm^3
• 极化性: 34.23426 Å^3
• 极化表面积: 122.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.73
• LOG S: -3.35
• 极化表面积: 122.03 Å^2
• 可自由旋转的化学键: 5