N-methyl-2-(methylsulfanyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 565806
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: n1c(noc1CN(C(=O)c1cnc(nc1)SC)C)c1ccccc1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H15N5O2S/c1-21(15(22)12-8-17-16(24-2)18-9-12)10-13-19-14(20-23-13)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
• InChIKey: GILKXAMTSZSLIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylsulfanyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2-(methylsulfanyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidine-5-carboxamide
• 别名: N-methyl-2-(methylthio)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6010635
• LogD (pH = 7.4): 2.6010664
• Log P: 2.6010664
• 摩尔折射率: 104.2658 cm^3
• 极化性: 34.977226 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.37
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5