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

• ChemBase编号: 681421
• 分子式: C24H28N6O
• 平均质量: 416.51872
• 单一同位素质量: 416.23245955
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(Cc1[nH]ncc1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)Cc1ccn[nH]1
• InChI: InChI=1S/C24H28N6O/c1-18-8-7-14-30-21(17-28(2)16-20-11-13-25-27-20)22(26-23(18)30)24(31)29(3)15-12-19-9-5-4-6-10-19/h4-11,13-14H,12,15-17H2,1-3H3,(H,25,27)
• InChIKey: REBXYPUUVYIWBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.998291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8043513
• LogD (pH = 7.4): 2.736014
• Log P: 2.780004
• 摩尔折射率: 125.4427 cm^3
• 极化性: 46.45879 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: 2.31
• LOG S: -4.35
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 8