6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 670694
• 分子式: C18H18FN5O3
• 平均质量: 371.3656232
• 单一同位素质量: 371.13936768
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C(c2nc3c([nH]2)ccc(c3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H18FN5O3/c1-22-14(9-15(25)23(2)18(22)27)17(26)24-7-3-4-13(24)16-20-11-6-5-10(19)8-12(11)21-16/h5-6,8-9,13H,3-4,7H2,1-2H3,(H,20,21)
• InChIKey: XWIUACBEEQWXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 11.466982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5952872
• LogD (pH = 7.4): 0.7028412
• Log P: 0.7044506
• 摩尔折射率: 95.0364 cm^3
• 极化性: 36.555435 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.9
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 2