6-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-propylpyrimidin-4-amine

• ChemBase编号: 657218
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c(oc(n1)CNc1nc(nc(c1)C)CCC)c1ccccc1
• Canonical SMILES: CCCc1nc(NCc2nnc(o2)c2ccccc2)cc(n1)C
• InChI: InChI=1S/C17H19N5O/c1-3-7-14-19-12(2)10-15(20-14)18-11-16-21-22-17(23-16)13-8-5-4-6-9-13/h4-6,8-10H,3,7,11H2,1-2H3,(H,18,19,20)
• InChIKey: YYYXAYODAOKDPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.666826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5314541
• LogD (pH = 7.4): 2.7623844
• Log P: 2.8696778
• 摩尔折射率: 101.6402 cm^3
• 极化性: 33.706253 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.51
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6