2-ethyl-4-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-(propan-2-yl)piperazine

• ChemBase编号: 639251
• 分子式: C18H25FN4O
• 平均质量: 332.4157032
• 单一同位素质量: 332.20123966
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1nc2n(c1F)cc(cc2)C
• InChI: InChI=1S/C18H25FN4O/c1-5-14-11-21(8-9-22(14)12(2)3)18(24)16-17(19)23-10-13(4)6-7-15(23)20-16/h6-7,10,12,14H,5,8-9,11H2,1-4H3
• InChIKey: CLGMVOWXWZDJFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-(propan-2-yl)piperazine
• IUPAC传统名: 2-ethyl-4-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-isopropylpiperazine
• 别名: 2-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-3-fluoro-6-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35139954
• LogD (pH = 7.4): 2.0612059
• Log P: 2.5478797
• 摩尔折射率: 93.8086 cm^3
• 极化性: 34.93423 Å^3
• 极化表面积: 40.85 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.44
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3