6-{1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 711542
• 分子式: C16H21FN6O
• 平均质量: 332.3759432
• 单一同位素质量: 332.17608754
• SMILES: n1c(N2CCC(c3nc(nc(c3)O)C)CC2)ncc(c1N(C)C)F
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C16H21FN6O/c1-10-19-13(8-14(24)20-10)11-4-6-23(7-5-11)16-18-9-12(17)15(21-16)22(2)3/h8-9,11H,4-7H2,1-3H3,(H,19,20,24)
• InChIKey: APDQMPAGMQEAKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[4-(dimethylamino)-5-fluoro-2-pyrimidinyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.55
• 极化表面积: 78.27 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.693318
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0161757
• LogD (pH = 7.4): 3.1499693
• Log P: 3.152006
• 摩尔折射率: 92.0262 cm^3
• 极化性: 32.816917 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 3