N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 855349
• 分子式: C18H20FN5O3
• 平均质量: 373.3815032
• 单一同位素质量: 373.15501775
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)CC
• Canonical SMILES: CCN(C(=O)c1cc(=O)n(c(=O)n1C)C)CCc1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C18H20FN5O3/c1-4-24(17(26)14-10-16(25)23(3)18(27)22(14)2)8-7-15-20-12-6-5-11(19)9-13(12)21-15/h5-6,9-10H,4,7-8H2,1-3H3,(H,20,21)
• InChIKey: FHRBSNGDFJONLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-ethyl-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.882197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45046917
• LogD (pH = 7.4): 0.6765997
• Log P: 0.68051755
• 摩尔折射率: 97.1981 cm^3
• 极化性: 37.27081 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.31
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 5