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

• ChemBase编号: 652149
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(C(C(=O)N)C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(C(=O)N)C)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H29N5O2/c1-16-9-8-13-28-19(15-27(4)17(2)21(24)29)20(25-22(16)28)23(30)26(3)14-12-18-10-6-5-7-11-18/h5-11,13,17H,12,14-15H2,1-4H3,(H2,24,29)
• InChIKey: YHVRKIALXWTMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-carbamoylethyl)(methyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[(1-carbamoylethyl)(methyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[(2-amino-1-methyl-2-oxoethyl)(methyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.799643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0971268
• LogD (pH = 7.4): 2.0273302
• Log P: 2.0711508
• 摩尔折射率: 119.6659 cm^3
• 极化性: 44.94863 Å^3
• 极化表面积: 83.94 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.55
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 8