4-(4-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}piperazin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 856707
• 分子式: C17H18FN7O
• 平均质量: 355.3695232
• 单一同位素质量: 355.15568645
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1CCN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCN(CC1)C(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C17H18FN7O/c1-11-10-13(22-17(19)20-11)23-6-8-24(9-7-23)16(26)14-15(18)25-5-3-2-4-12(25)21-14/h2-5,10H,6-9H2,1H3,(H2,19,20,22)
• InChIKey: AVESEZBNJMPSHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-{4-[(3-fluoroimidazo[1,2-a]pyridin-2-yl)carbonyl]-1-piperazinyl}-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.018988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.97281146
• LogD (pH = 7.4): 0.17469814
• Log P: 0.86527544
• 摩尔折射率: 97.3714 cm^3
• 极化性: 34.370846 Å^3
• 极化表面积: 92.65 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: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.0
• 极化表面积: 92.65 Å^2
• 可自由旋转的化学键: 2