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

• ChemBase编号: 515587
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Cn2c(=O)nc(cc2C)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H20FN5O2/c1-11-8-12(2)25(19(27)21-11)10-17(26)24-7-3-4-16(24)18-22-14-6-5-13(20)9-15(14)23-18/h5-6,8-9,16H,3-4,7,10H2,1-2H3,(H,22,23)
• InChIKey: JJFLUZHLANCOCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88894445
• LogD (pH = 7.4): 0.9965534
• Log P: 0.9981637
• 摩尔折射率: 98.3241 cm^3
• 极化性: 37.865757 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 1.06
• LOG S: -2.8
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3