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

• ChemBase编号: 474741
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(nc2n(c1CNCCCn1ccc3c1cccc3)cccc2)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNCCCn1ccc3c1cccc3)cccc2)C
• InChI: InChI=1S/C25H31N5O/c1-3-4-15-28(2)25(31)24-22(30-17-8-7-12-23(30)27-24)19-26-14-9-16-29-18-13-20-10-5-6-11-21(20)29/h5-8,10-13,17-18,26H,3-4,9,14-16,19H2,1-2H3
• InChIKey: QAPWEJFVQUYYRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48530465
• LogD (pH = 7.4): 2.0686743
• Log P: 3.4297597
• 摩尔折射率: 126.3729 cm^3
• 极化性: 48.97527 Å^3
• 极化表面积: 54.57 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: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.45
• 极化表面积: 54.57 Å^2
• 可自由旋转的化学键: 8