4-fluoro-N-(2-{[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)benzamide

• ChemBase编号: 786389
• 分子式: C17H17FN6O
• 平均质量: 340.3548832
• 单一同位素质量: 340.14478741
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNc1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C17H17FN6O/c1-24-11-13(10-22-24)15-6-7-20-17(23-15)21-9-8-19-16(25)12-2-4-14(18)5-3-12/h2-7,10-11H,8-9H2,1H3,(H,19,25)(H,20,21,23)
• InChIKey: JNKBLJNVNLUCIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(2-{[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)benzamide
• IUPAC传统名: 4-fluoro-N-(2-{[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)benzamide
• 别名: 4-fluoro-N-(2-{[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.591948
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6785663
• LogD (pH = 7.4): 1.6809441
• Log P: 1.6809745
• 摩尔折射率: 104.8102 cm^3
• 极化性: 34.983223 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.53
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6