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

• ChemBase编号: 480423
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)NCC1CN(C(C)C)CCC1
• Canonical SMILES: CC(N1CCCC(C1)CNC(=O)c1cn2c(n1)cccc2C)C
• InChI: InChI=1S/C18H26N4O/c1-13(2)21-9-5-7-15(11-21)10-19-18(23)16-12-22-14(3)6-4-8-17(22)20-16/h4,6,8,12-13,15H,5,7,9-11H2,1-3H3,(H,19,23)
• InChIKey: DMEPEZPTPYJXBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(1-isopropylpiperidin-3-yl)methyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[(1-isopropylpiperidin-3-yl)methyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.679387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.63552
• LogD (pH = 7.4): -0.2627853
• Log P: 1.721624
• 摩尔折射率: 94.0269 cm^3
• 极化性: 35.261906 Å^3
• 极化表面积: 49.64 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: 2.57
• LOG S: -3.69
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4