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

• ChemBase编号: 657061
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1c(noc1CCNc1nc(ccn1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)CCNc1nccc(n1)C
• InChI: InChI=1S/C16H17N5O/c1-11-3-5-13(6-4-11)15-20-14(22-21-15)8-10-18-16-17-9-7-12(2)19-16/h3-7,9H,8,10H2,1-2H3,(H,17,18,19)
• InChIKey: OGAFCFHSKVPRMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.691551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1149712
• LogD (pH = 7.4): 3.1422026
• Log P: 3.142562
• 摩尔折射率: 97.161 cm^3
• 极化性: 31.788939 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: 3.51
• LOG S: -4.35
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5