N-butyl-3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 763464
• 分子式: C24H33N7O
• 平均质量: 435.56512
• 单一同位素质量: 435.27465871
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(c2nc(cnc2C)C)CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCN(CC1)c1nc(C)cnc1C)cccc2)C
• InChI: InChI=1S/C24H33N7O/c1-5-6-10-28(4)24(32)22-20(31-11-8-7-9-21(31)27-22)17-29-12-14-30(15-13-29)23-19(3)25-16-18(2)26-23/h7-9,11,16H,5-6,10,12-15,17H2,1-4H3
• InChIKey: BRDGAKOTUIMJSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-{[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]methyl}-N-methylimidazo[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): 0.74756855
• LogD (pH = 7.4): 1.7372001
• Log P: 1.7887819
• 摩尔折射率: 128.4613 cm^3
• 极化性: 47.81022 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: 2.06
• LOG S: -3.69
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 5