2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 578825
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2c(c(=O)c(c[nH]2)C)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C19H21FN4O/c1-11-9-21-16(12(2)18(11)25)10-24-7-3-4-17(24)19-22-14-6-5-13(20)8-15(14)23-19/h5-6,8-9,17H,3-4,7,10H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: FNTHQXONGWIREN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.475361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.885057
• LogD (pH = 7.4): 2.737434
• Log P: 2.7731154
• 摩尔折射率: 95.773 cm^3
• 极化性: 37.183178 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -2.88
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3