N-butyl-N-methyl-3-[(4-methyl-3-phenylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 475761
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(N(CC1)C)c1ccccc1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCN(C(C1)c1ccccc1)C)cccc2)C
• InChI: InChI=1S/C25H33N5O/c1-4-5-14-28(3)25(31)24-22(30-15-10-9-13-23(30)26-24)19-29-17-16-27(2)21(18-29)20-11-7-6-8-12-20/h6-13,15,21H,4-5,14,16-19H2,1-3H3
• InChIKey: OUKOGGNFXGTROH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-[(4-methyl-3-phenylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-[(4-methyl-3-phenylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-[(4-methyl-3-phenyl-1-piperazinyl)methyl]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): 0.725123
• LogD (pH = 7.4): 2.4967084
• Log P: 3.2600489
• 摩尔折射率: 127.0629 cm^3
• 极化性: 48.30977 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -2.41
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 5