N-butyl-N-methyl-3-{[methyl(oxolan-2-ylmethyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 571030
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(n2c(n1)cccc2)CN(CC1OCCC1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN(CC1CCCO1)C)cccc2)C
• InChI: InChI=1S/C20H30N4O2/c1-4-5-11-23(3)20(25)19-17(24-12-7-6-10-18(24)21-19)15-22(2)14-16-9-8-13-26-16/h6-7,10,12,16H,4-5,8-9,11,13-15H2,1-3H3
• InChIKey: SJKBOQPNFZDHPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-{[methyl(oxolan-2-ylmethyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-{[methyl(oxolan-2-ylmethyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-{[methyl(tetrahydrofuran-2-ylmethyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.025914839
• LogD (pH = 7.4): 1.6756898
• Log P: 2.0472782
• 摩尔折射率: 104.9847 cm^3
• 极化性: 39.712234 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.0
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8