N4-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-5,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 573965
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1c(c(c(nc1N)C)C)NCc1nc(on1)Cc1ccccc1
• Canonical SMILES: Nc1nc(NCc2noc(n2)Cc2ccccc2)c(c(n1)C)C
• InChI: InChI=1S/C16H18N6O/c1-10-11(2)19-16(17)21-15(10)18-9-13-20-14(23-22-13)8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H3,17,18,19,21)
• InChIKey: XBNIGMQNBPZFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-5,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-5,6-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-5,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.325953
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9893217
• LogD (pH = 7.4): 2.2005208
• Log P: 2.7602215
• 摩尔折射率: 91.4107 cm^3
• 极化性: 32.255997 Å^3
• 极化表面积: 102.75 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: 2
• Log P: 2.61
• LOG S: -3.17
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 5