3-fluoro-6-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 782621
• 分子式: C16H20FN5O2
• 平均质量: 333.3607032
• 单一同位素质量: 333.16010313
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)NCCCN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)CCCNC(=O)c1nc2n(c1F)cc(cc2)C
• InChI: InChI=1S/C16H20FN5O2/c1-11-3-4-12-20-14(15(17)22(12)9-11)16(24)19-5-2-7-21-8-6-18-13(23)10-21/h3-4,9H,2,5-8,10H2,1H3,(H,18,23)(H,19,24)
• InChIKey: WSBJSJXLLGUIGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-6-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-6-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-6-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.579833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1608001
• LogD (pH = 7.4): -0.45675662
• Log P: -0.43360034
• 摩尔折射率: 88.4706 cm^3
• 极化性: 32.542683 Å^3
• 极化表面积: 78.74 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: 2
• Log P: -0.75
• LOG S: -2.3
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 5