N-benzyl-3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 650329
• 分子式: C24H28N6O
• 平均质量: 416.51872
• 单一同位素质量: 416.23245955
• SMILES: c1(c(n2c(n1)cccc2)CN(CCn1nccc1)CC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCN(Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C)CCn1cccn1
• InChI: InChI=1S/C24H28N6O/c1-3-28(16-17-29-14-9-13-25-29)19-21-23(26-22-12-7-8-15-30(21)22)24(31)27(2)18-20-10-5-4-6-11-20/h4-15H,3,16-19H2,1-2H3
• InChIKey: PONQLMCKLFNSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-({ethyl[2-(pyrazol-1-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46994174
• LogD (pH = 7.4): 2.164513
• Log P: 2.615652
• 摩尔折射率: 135.21 cm^3
• 极化性: 46.45664 Å^3
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.36
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 8