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

• ChemBase编号: 533361
• 分子式: C20H25N7OS
• 平均质量: 411.5238
• 单一同位素质量: 411.18412946
• SMILES: c1(nc2n(c1CNCc1nc3n(nc(s3)C)c1)cccc2)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNCc1cn3c(n1)sc(n3)C)cccc2)C
• InChI: InChI=1S/C20H25N7OS/c1-4-5-9-25(3)19(28)18-16(26-10-7-6-8-17(26)23-18)12-21-11-15-13-27-20(22-15)29-14(2)24-27/h6-8,10,13,21H,4-5,9,11-12H2,1-3H3
• InChIKey: HXBHJLUVKHDYLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-({[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]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): 0.6223765
• LogD (pH = 7.4): 1.8768508
• Log P: 1.9841022
• 摩尔折射率: 135.5175 cm^3
• 极化性: 42.689144 Å^3
• 极化表面积: 79.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.21
• LOG S: -4.23
• 极化表面积: 79.83 Å^2
• 可自由旋转的化学键: 6