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

• ChemBase编号: 630094
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1c(c(cnc1N)CC)NCc1nc(no1)Cc1ccccc1
• Canonical SMILES: CCc1cnc(nc1NCc1onc(n1)Cc1ccccc1)N
• InChI: InChI=1S/C16H18N6O/c1-2-12-9-19-16(17)21-15(12)18-10-14-20-13(22-23-14)8-11-6-4-3-5-7-11/h3-7,9H,2,8,10H2,1H3,(H3,17,18,19,21)
• InChIKey: JDRWYPAYHUQNAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.7877872
• LogD (pH = 7.4): 2.8140595
• Log P: 2.9797328
• 摩尔折射率: 91.4202 cm^3
• 极化性: 32.33185 Å^3
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.828878
• 质子受体: 6
• 质子供体: 2

Provided by Chembridge

• Log P: 2.68
• LOG S: -3.12
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2