N-butyl-N-methyl-3-{[(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 446411
• 分子式: C21H27N7OS
• 平均质量: 425.55038
• 单一同位素质量: 425.19977952
• SMILES: c1(nc2n(c1CNCCc1nc3n(nc(s3)C)c1)cccc2)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNCCc1cn3c(n1)sc(n3)C)cccc2)C
• InChI: InChI=1S/C21H27N7OS/c1-4-5-11-26(3)20(29)19-17(27-12-7-6-8-18(27)24-19)13-22-10-9-16-14-28-21(23-16)30-15(2)25-28/h6-8,12,14,22H,4-5,9-11,13H2,1-3H3
• InChIKey: RJAYKBZLOGVTNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-{[(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-{[(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-({[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57182604
• LogD (pH = 7.4): 1.109643
• Log P: 2.221115
• 摩尔折射率: 140.2169 cm^3
• 极化性: 44.451973 Å^3
• 极化表面积: 79.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.15
• LOG S: -4.63
• 极化表面积: 79.83 Å^2
• 可自由旋转的化学键: 7