N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(4-methylpiperazin-1-yl)pentanamide

• ChemBase编号: 585463
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCC(N1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)C(CCC(=O)Nc1cnc2n1CCCC2)C
• InChI: InChI=1S/C17H29N5O/c1-14(21-11-9-20(2)10-12-21)6-7-17(23)19-16-13-18-15-5-3-4-8-22(15)16/h13-14H,3-12H2,1-2H3,(H,19,23)
• InChIKey: PCJRTBALFJMNNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(4-methylpiperazin-1-yl)pentanamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(4-methylpiperazin-1-yl)pentanamide
• 别名: 4-(4-methylpiperazin-1-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pentanamide

理论计算性质

Provided by Chembridge

• Log P: 0.32
• LOG S: -3.11
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 93.3151 cm^3
• 极化性: 35.56065 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.832045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8871071
• LogD (pH = 7.4): -0.61190444
• Log P: 0.88095665