5-fluoro-2-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 481161
• 分子式: C15H21FN6
• 平均质量: 304.3658432
• 单一同位素质量: 304.18117292
• SMILES: n1c(N2CCC(Cn3cncc3)CC2)ncc(c1N(C)C)F
• Canonical SMILES: CN(c1nc(ncc1F)N1CCC(CC1)Cn1cncc1)C
• InChI: InChI=1S/C15H21FN6/c1-20(2)14-13(16)9-18-15(19-14)22-6-3-12(4-7-22)10-21-8-5-17-11-21/h5,8-9,11-12H,3-4,6-7,10H2,1-2H3
• InChIKey: JZUQMONYGHNHML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 5-fluoro-2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine
• 别名: 5-fluoro-2-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3878534
• LogD (pH = 7.4): 1.9869859
• Log P: 2.057458
• 摩尔折射率: 86.2459 cm^3
• 极化性: 30.851011 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.26
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4