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

• ChemBase编号: 724966
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N(Cc1nc(on1)C(C)C)C)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C15H21N5O3S/c1-8(2)13-17-11(19-23-13)7-20(5)14(22)10(4)24-15-16-9(3)6-12(21)18-15/h6,8,10H,7H2,1-5H3,(H,16,18,21)
• InChIKey: SFKIBMALZKDJOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]propanamide

理论计算性质

JChem

• Acid pKa: 8.695632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0628054
• LogD (pH = 7.4): 2.0435002
• Log P: 2.0630584
• 摩尔折射率: 93.8113 cm^3
• 极化性: 34.658348 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.83
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 6