N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

• ChemBase编号: 583385
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)NCCc1nc(on1)C1CCC1)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H21N5O3S/c1-9-8-13(22)20-16(18-9)25-10(2)14(23)17-7-6-12-19-15(24-21-12)11-4-3-5-11/h8,10-11H,3-7H2,1-2H3,(H,17,23)(H,18,20,22)
• InChIKey: NTXHZFNZMWFWEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
• IUPAC传统名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
• 别名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]propanamide

理论计算性质

JChem

• Acid pKa: 8.695647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9678037
• LogD (pH = 7.4): 1.9484992
• Log P: 1.9680568
• 摩尔折射率: 96.4128 cm^3
• 极化性: 35.775394 Å^3
• 极化表面积: 109.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.59
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 7