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

• ChemBase编号: 784485
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(CC1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN1CCN(CC1)Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H27N5O/c1-24-12-14-26(15-13-24)17-19-21(23-20-10-6-7-11-27(19)20)22(28)25(2)16-18-8-4-3-5-9-18/h3-11H,12-17H2,1-2H3
• InChIKey: OAVAAYUBDSYQPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)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): -0.50589204
• LogD (pH = 7.4): 1.247108
• Log P: 1.8763827
• 摩尔折射率: 113.5191 cm^3
• 极化性: 42.77807 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.35
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 5