N-(4-fluorophenyl)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperazine-2-carboxamide

• ChemBase编号: 319063
• 分子式: C18H17FN6O2
• 平均质量: 368.3649832
• 单一同位素质量: 368.13970203
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1C(C(=O)Nc2ccc(F)cc2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cn2c(n1)nccc2)Nc1ccc(cc1)F
• InChI: InChI=1S/C18H17FN6O2/c19-12-2-4-13(5-3-12)22-16(26)15-10-20-7-9-25(15)17(27)14-11-24-8-1-6-21-18(24)23-14/h1-6,8,11,15,20H,7,9-10H2,(H,22,26)
• InChIKey: NBFCGBHVFNCQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperazine-2-carboxamide
• IUPAC传统名: N-(4-fluorophenyl)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperazine-2-carboxamide
• 别名: N-(4-fluorophenyl)-1-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.896029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3491288
• LogD (pH = 7.4): 0.055991277
• Log P: 0.22215272
• 摩尔折射率: 98.3684 cm^3
• 极化性: 35.79385 Å^3
• 极化表面积: 91.63 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: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.13
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 3