N-butyl-N-methyl-3-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 541547
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(c2ccncc2)CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCN(CC1)c1ccncc1)cccc2)C
• InChI: InChI=1S/C23H30N6O/c1-3-4-12-26(2)23(30)22-20(29-13-6-5-7-21(29)25-22)18-27-14-16-28(17-15-27)19-8-10-24-11-9-19/h5-11,13H,3-4,12,14-18H2,1-2H3
• InChIKey: SGUOAOGXDOMSDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-{[4-(4-pyridinyl)-1-piperazinyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.038502395
• LogD (pH = 7.4): 1.2382637
• Log P: 2.1492565
• 摩尔折射率: 121.1217 cm^3
• 极化性: 45.167957 Å^3
• 极化表面积: 56.98 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: 1.83
• LOG S: -2.79
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 5