6-methyl-N-[1-(pyrazin-2-yl)piperidin-4-yl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 829995
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC1CCN(c2nccnc2)CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NC1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H20N6O/c1-13-2-3-16-22-15(12-24(16)11-13)18(25)21-14-4-8-23(9-5-14)17-10-19-6-7-20-17/h2-3,6-7,10-12,14H,4-5,8-9H2,1H3,(H,21,25)
• InChIKey: LGIJNAJJSQMBAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[1-(pyrazin-2-yl)piperidin-4-yl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-[1-(pyrazin-2-yl)piperidin-4-yl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-[1-(2-pyrazinyl)-4-piperidinyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.771966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80099905
• LogD (pH = 7.4): 0.81005967
• Log P: 0.8101765
• 摩尔折射率: 96.53 cm^3
• 极化性: 35.324036 Å^3
• 极化表面积: 75.42 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.85
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 3