4-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5,6-dimethylpyrimidin-2-amine

• ChemBase编号: 717967
• 分子式: C18H21FN6
• 平均质量: 340.3979432
• 单一同位素质量: 340.18117292
• SMILES: c1(nc(nc(c1C)C)N)N1CCC(c2nc3c([nH]2)ccc(c3)F)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)c1nc(N)nc(c1C)C
• InChI: InChI=1S/C18H21FN6/c1-10-11(2)21-18(20)24-17(10)25-7-5-12(6-8-25)16-22-14-4-3-13(19)9-15(14)23-16/h3-4,9,12H,5-8H2,1-2H3,(H,22,23)(H2,20,21,24)
• InChIKey: ZRPHVWUSBQYFKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5,6-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5,6-dimethylpyrimidin-2-amine
• 别名: 4-[4-(5-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-5,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.458897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7024029
• LogD (pH = 7.4): 2.5242023
• Log P: 3.0686154
• 摩尔折射率: 97.1073 cm^3
• 极化性: 36.303753 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.75
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2