N,8-dimethyl-3-[(5-oxo-1,4-diazepan-1-yl)methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 566071
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCC(=O)NCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: O=C1NCCN(CC1)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C24H29N5O2/c1-18-7-6-13-29-20(17-28-15-11-21(30)25-12-16-28)22(26-23(18)29)24(31)27(2)14-10-19-8-4-3-5-9-19/h3-9,13H,10-12,14-17H2,1-2H3,(H,25,30)
• InChIKey: PGMQEIXVEQEBFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.228055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20883083
• LogD (pH = 7.4): 1.6230518
• Log P: 1.7915503
• 摩尔折射率: 122.7991 cm^3
• 极化性: 46.061905 Å^3
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.74
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 6