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

• ChemBase编号: 749333
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)NCCc1nc(no1)C1CC1)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C15H19N5O3S/c1-8-7-11(21)18-15(17-8)24-9(2)14(22)16-6-5-12-19-13(20-23-12)10-3-4-10/h7,9-10H,3-6H2,1-2H3,(H,16,22)(H,17,18,21)
• InChIKey: MQPZIKMDHSFAAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
• IUPAC传统名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
• 别名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-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): 1.5475645
• LogD (pH = 7.4): 1.52826
• Log P: 1.5478176
• 摩尔折射率: 91.8118 cm^3
• 极化性: 33.947906 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: -0.09
• LOG S: -2.98
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 7