6-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 422553
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C21H25N5O/c1-16-7-8-20-24-18(15-26(20)14-16)21(27)23-13-19(17-6-5-9-22-12-17)25-10-3-2-4-11-25/h5-9,12,14-15,19H,2-4,10-11,13H2,1H3,(H,23,27)
• InChIKey: KUHXZZFITYEKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-[2-(1-piperidinyl)-2-(3-pyridinyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.651448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1223728
• LogD (pH = 7.4): 1.7848859
• Log P: 2.168716
• 摩尔折射率: 106.8677 cm^3
• 极化性: 40.26968 Å^3
• 极化表面积: 62.53 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: 1.58
• LOG S: -1.9
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5