N-benzyl-3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 853608
• 分子式: C23H26N6O
• 平均质量: 402.49214
• 单一同位素质量: 402.21680948
• SMILES: c1(nc2n(c1CNCc1c([nH]nc1C)C)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCc1c(C)n[nH]c1C)cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H26N6O/c1-16-19(17(2)27-26-16)13-24-14-20-22(25-21-11-7-8-12-29(20)21)23(30)28(3)15-18-9-5-4-6-10-18/h4-12,24H,13-15H2,1-3H3,(H,26,27)
• InChIKey: PKTYDINIACOELA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.049404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14423998
• LogD (pH = 7.4): 1.541575
• Log P: 2.0058038
• 摩尔折射率: 120.2155 cm^3
• 极化性: 44.531403 Å^3
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -4.29
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 7