4-fluoro-N-(2-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)benzamide

• ChemBase编号: 395600
• 分子式: C17H19FN6O2
• 平均质量: 358.3701632
• 单一同位素质量: 358.1553521
• SMILES: c12c(c(nc(n1)COC)NCCNC(=O)c1ccc(cc1)F)cnn2C
• Canonical SMILES: COCc1nc(NCCNC(=O)c2ccc(cc2)F)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H19FN6O2/c1-24-16-13(9-21-24)15(22-14(23-16)10-26-2)19-7-8-20-17(25)11-3-5-12(18)6-4-11/h3-6,9H,7-8,10H2,1-2H3,(H,20,25)(H,19,22,23)
• InChIKey: IZFUFDMDXWGBGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(2-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)benzamide
• IUPAC传统名: 4-fluoro-N-(2-{[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)benzamide
• 别名: 4-fluoro-N-(2-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.74945
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2550128
• LogD (pH = 7.4): 1.255023
• Log P: 1.2550231
• 摩尔折射率: 107.7716 cm^3
• 极化性: 35.305367 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.11
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7