5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 331400
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: n1c(c2c(nc(nc2)N(C)C)C)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: Cc1nc(ncc1c1onc(n1)c1ccc2c(c1)nc[nH]2)N(C)C
• InChI: InChI=1S/C16H15N7O/c1-9-11(7-17-16(20-9)23(2)3)15-21-14(22-24-15)10-4-5-12-13(6-10)19-8-18-12/h4-8H,1-3H3,(H,18,19)
• InChIKey: BLJKGMSADXDVBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 11.507935
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.297937
• LogD (pH = 7.4): 2.548741
• Log P: 2.5535033
• 摩尔折射率: 111.7277 cm^3
• 极化性: 35.116814 Å^3
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.24
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 3