3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 517085
• 分子式: C26H32N6O
• 平均质量: 444.57188
• 单一同位素质量: 444.26375967
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(Cc1c([nH]nc1C)C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C26H32N6O/c1-18-10-9-14-32-23(17-30(4)16-22-19(2)28-29-20(22)3)24(27-25(18)32)26(33)31(5)15-13-21-11-7-6-8-12-21/h6-12,14H,13,15-17H2,1-5H3,(H,28,29)
• InChIKey: OWAVHXBIFSFGBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.047297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6450108
• LogD (pH = 7.4): 3.0345025
• Log P: 3.1909344
• 摩尔折射率: 135.3064 cm^3
• 极化性: 49.983604 Å^3
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.03
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 8