N-butyl-3-({[3-(1H-indazol-1-yl)propyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 688092
• 分子式: C24H30N6O
• 平均质量: 418.5346
• 单一同位素质量: 418.24810961
• SMILES: c1(nc2n(c1CNCCCn1ncc3c1cccc3)cccc2)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNCCCn1ncc3c1cccc3)cccc2)C
• InChI: InChI=1S/C24H30N6O/c1-3-4-14-28(2)24(31)23-21(29-15-8-7-12-22(29)27-23)18-25-13-9-16-30-20-11-6-5-10-19(20)17-26-30/h5-8,10-12,15,17,25H,3-4,9,13-14,16,18H2,1-2H3
• InChIKey: OILXVQRPYDFDGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-({[3-(1H-indazol-1-yl)propyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-({[3-(indazol-1-yl)propyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-({[3-(1H-indazol-1-yl)propyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38913023
• LogD (pH = 7.4): 1.1954035
• Log P: 2.5540597
• 摩尔折射率: 135.6208 cm^3
• 极化性: 48.063816 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.95
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 8