8-fluoro-2-({4-[(pyrimidin-2-yl)amino]piperidin-1-yl}methyl)quinolin-4-ol

• ChemBase编号: 681838
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCC(Nc2ncccn2)CC1
• Canonical SMILES: Oc1cc(CN2CCC(CC2)Nc2ncccn2)nc2c1cccc2F
• InChI: InChI=1S/C19H20FN5O/c20-16-4-1-3-15-17(26)11-14(23-18(15)16)12-25-9-5-13(6-10-25)24-19-21-7-2-8-22-19/h1-4,7-8,11,13H,5-6,9-10,12H2,(H,23,26)(H,21,22,24)
• InChIKey: BJNSLEHJBLDLKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-({4-[(pyrimidin-2-yl)amino]piperidin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: 8-fluoro-2-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.968759
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0620135
• LogD (pH = 7.4): 1.9842513
• Log P: 2.030842
• 摩尔折射率: 98.5222 cm^3
• 极化性: 37.989243 Å^3
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -2.97
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 4