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

• ChemBase编号: 325571
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCC1CN(c2ncccc2)CCC1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NCC1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C20H23N5O/c1-15-12-25-14-17(7-8-19(25)23-15)20(26)22-11-16-5-4-10-24(13-16)18-6-2-3-9-21-18/h2-3,6-9,12,14,16H,4-5,10-11,13H2,1H3,(H,22,26)
• InChIKey: MZXISFODMGSXBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.27512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22223443
• LogD (pH = 7.4): 1.6969099
• Log P: 1.7621049
• 摩尔折射率: 103.3284 cm^3
• 极化性: 38.04222 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.42
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4