2-ethyl-6-methyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}pyrimidin-4-amine

• ChemBase编号: 836334
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c(noc1C)c1ccc(CNc2nc(nc(c2)C)CC)cc1
• Canonical SMILES: CCc1nc(NCc2ccc(cc2)c2noc(n2)C)cc(n1)C
• InChI: InChI=1S/C17H19N5O/c1-4-15-19-11(2)9-16(21-15)18-10-13-5-7-14(8-6-13)17-20-12(3)23-22-17/h5-9H,4,10H2,1-3H3,(H,18,19,21)
• InChIKey: YMOPLPQJKKMXLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 2-ethyl-6-methyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}pyrimidin-4-amine
• 别名: 2-ethyl-6-methyl-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.389988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3181264
• LogD (pH = 7.4): 3.5786133
• Log P: 3.7019753
• 摩尔折射率: 102.1529 cm^3
• 极化性: 33.622234 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 3.19
• LOG S: -4.18
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5