2-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 706285
• 分子式: C19H20FN5
• 平均质量: 337.3940032
• 单一同位素质量: 337.17027389
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(c2c3c(ncn2)CCC3)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C19H20FN5/c20-13-4-5-16-17(10-13)24-18(23-16)12-6-8-25(9-7-12)19-14-2-1-3-15(14)21-11-22-19/h4-5,10-12H,1-3,6-9H2,(H,23,24)
• InChIKey: ZTZFPUZZDXWHGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinyl]-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.458889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5471072
• LogD (pH = 7.4): 3.4323719
• Log P: 3.4555655
• 摩尔折射率: 95.2856 cm^3
• 极化性: 36.27257 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.35
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2