5-fluoro-N,N-dimethyl-2-[4-(1H-pyrazol-3-yl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 767975
• 分子式: C14H19FN6
• 平均质量: 290.3392632
• 单一同位素质量: 290.16552286
• SMILES: n1c(N2CCC(c3n[nH]cc3)CC2)ncc(c1N(C)C)F
• Canonical SMILES: CN(c1nc(ncc1F)N1CCC(CC1)c1n[nH]cc1)C
• InChI: InChI=1S/C14H19FN6/c1-20(2)13-11(15)9-16-14(18-13)21-7-4-10(5-8-21)12-3-6-17-19-12/h3,6,9-10H,4-5,7-8H2,1-2H3,(H,17,19)
• InChIKey: GPHLBLWUKIHCFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N,N-dimethyl-2-[4-(1H-pyrazol-3-yl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 5-fluoro-N,N-dimethyl-2-[4-(1H-pyrazol-3-yl)piperidin-1-yl]pyrimidin-4-amine
• 别名: 5-fluoro-N,N-dimethyl-2-[4-(1H-pyrazol-3-yl)piperidin-1-yl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.139488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.249268
• LogD (pH = 7.4): 2.3849669
• Log P: 2.3870249
• 摩尔折射率: 82.1305 cm^3
• 极化性: 29.014574 Å^3
• 极化表面积: 60.94 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.38
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3