4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-2-carboxamide

• ChemBase编号: 556294
• 分子式: C19H25FN6O
• 平均质量: 372.4398032
• 单一同位素质量: 372.20738767
• SMILES: n1c(N2CC(C(=O)Nc3ccc(F)cc3)NCC2)c(c(nc1N(C)C)C)C
• Canonical SMILES: O=C(C1NCCN(C1)c1nc(nc(c1C)C)N(C)C)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN6O/c1-12-13(2)22-19(25(3)4)24-17(12)26-10-9-21-16(11-26)18(27)23-15-7-5-14(20)6-8-15/h5-8,16,21H,9-11H2,1-4H3,(H,23,27)
• InChIKey: QNMIDMQAFIHQOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• IUPAC传统名: 4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• 别名: 4-[2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl]-N-(4-fluorophenyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.518627
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4389577
• LogD (pH = 7.4): 2.3603413
• Log P: 2.9148734
• 摩尔折射率: 106.5507 cm^3
• 极化性: 38.506145 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.41
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4