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

• ChemBase编号: 683097
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCN(C=O)CCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: O=CN1CCCN(CC1)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H31N5O2/c1-20-8-6-14-30-22(18-28-12-7-13-29(19-31)17-16-28)23(26-24(20)30)25(32)27(2)15-11-21-9-4-3-5-10-21/h3-6,8-10,14,19H,7,11-13,15-18H2,1-2H3
• InChIKey: QQRJVCVDIXZTOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5712644
• LogD (pH = 7.4): 1.8136053
• Log P: 1.9166207
• 摩尔折射率: 127.9614 cm^3
• 极化性: 47.9033 Å^3
• 极化表面积: 61.16 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: 0
• Log P: 1.58
• LOG S: -1.86
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 6