N-(3-carbamoyl-4-fluorophenyl)-4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 361678
• 分子式: C18H21FN6O2
• 平均质量: 372.3967432
• 单一同位素质量: 372.17100216
• SMILES: C(=O)(N1CCN(c2nc(cnc2C)C)CC1)Nc1cc(C(=O)N)c(cc1)F
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cnc1C)Nc1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C18H21FN6O2/c1-11-10-21-12(2)17(22-11)24-5-7-25(8-6-24)18(27)23-13-3-4-15(19)14(9-13)16(20)26/h3-4,9-10H,5-8H2,1-2H3,(H2,20,26)(H,23,27)
• InChIKey: OBBCSTYFHXPDGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoyl-4-fluorophenyl)-4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(3-carbamoyl-4-fluorophenyl)-4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide
• 别名: N-[3-(aminocarbonyl)-4-fluorophenyl]-4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.426849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47763327
• LogD (pH = 7.4): 0.47819346
• Log P: 0.4781978
• 摩尔折射率: 100.4172 cm^3
• 极化性: 36.21146 Å^3
• 极化表面积: 104.45 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: 0.41
• LOG S: -2.27
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 3