N-[3-(4-methylpiperazin-1-yl)propyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 496387
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C16H23N5O/c1-19-9-11-20(12-10-19)7-2-5-18-16(22)14-3-4-15-17-6-8-21(15)13-14/h3-4,6,8,13H,2,5,7,9-12H2,1H3,(H,18,22)
• InChIKey: OQHYUPJMZHPADL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methylpiperazin-1-yl)propyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[3-(4-methylpiperazin-1-yl)propyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[3-(4-methylpiperazin-1-yl)propyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.277757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7254493
• LogD (pH = 7.4): -1.3760792
• Log P: -0.24041037
• 摩尔折射率: 88.8461 cm^3
• 极化性: 33.1769 Å^3
• 极化表面积: 52.88 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: 1
• Log P: -0.26
• LOG S: -2.49
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 5