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

• ChemBase编号: 451471
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c1(nc2n(c1CNCc1c3c(ccc1OC)cccc3)cccc2)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNCc1c(OC)ccc3c1cccc3)cccc2)C
• InChI: InChI=1S/C26H30N4O2/c1-4-5-15-29(2)26(31)25-22(30-16-9-8-12-24(30)28-25)18-27-17-21-20-11-7-6-10-19(20)13-14-23(21)32-3/h6-14,16,27H,4-5,15,17-18H2,1-3H3
• InChIKey: NZXQPSBKQHCYBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-({[(2-methoxynaphthalen-1-yl)methyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-({[(2-methoxynaphthalen-1-yl)methyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-({[(2-methoxy-1-naphthyl)methyl]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): 1.5384899
• LogD (pH = 7.4): 3.2507703
• Log P: 3.8019197
• 摩尔折射率: 128.9613 cm^3
• 极化性: 50.18416 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.58
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6