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

• ChemBase编号: 763530
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: n1c(cc(o1)CN(C(=O)c1cnc(nc1)SC)C)c1ccccc1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C17H16N4O2S/c1-21(16(22)13-9-18-17(24-2)19-10-13)11-14-8-15(20-23-14)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
• InChIKey: SWLNCXSFYNBEDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6968231
• LogD (pH = 7.4): 2.6968262
• Log P: 2.6968265
• 摩尔折射率: 94.9953 cm^3
• 极化性: 36.500507 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.54
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5