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

• ChemBase编号: 676819
• 分子式: C22H29N7O
• 平均质量: 407.51196
• 单一同位素质量: 407.24335858
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(c2ncccn2)CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCN(CC1)c1ncccn1)cccc2)C
• InChI: InChI=1S/C22H29N7O/c1-3-4-11-26(2)21(30)20-18(29-12-6-5-8-19(29)25-20)17-27-13-15-28(16-14-27)22-23-9-7-10-24-22/h5-10,12H,3-4,11,13-17H2,1-2H3
• InChIKey: RHMGOJLAGBDFOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1285247
• LogD (pH = 7.4): 2.0762286
• Log P: 2.1222045
• 摩尔折射率: 119.8889 cm^3
• 极化性: 44.28474 Å^3
• 极化表面积: 69.87 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: 6
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.83
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 5