5-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 663947
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C(c2nc3c([nH]2)ccc(c3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H20FN5O2/c1-10-13(19(27)22-11(2)21-10)9-17(26)25-7-3-4-16(25)18-23-14-6-5-12(20)8-15(14)24-18/h5-6,8,16H,3-4,7,9H2,1-2H3,(H,23,24)(H,21,22,27)
• InChIKey: UOVPAIVWZZPABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.214769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.58832026
• LogD (pH = 7.4): 0.69020617
• Log P: 0.6976291
• 摩尔折射率: 97.7607 cm^3
• 极化性: 37.865757 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.12
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3