N-benzyl-3-{[(1,4-dioxan-2-ylmethyl)amino]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 839070
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(nc2n(c1CNCC1OCCOC1)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCC1OCCOC1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O3/c1-25(15-17-7-3-2-4-8-17)22(27)21-19(26-10-6-5-9-20(26)24-21)14-23-13-18-16-28-11-12-29-18/h2-10,18,23H,11-16H2,1H3
• InChIKey: FOYQVZWRPFAIDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{[(1,4-dioxan-2-ylmethyl)amino]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-{[(1,4-dioxan-2-ylmethyl)amino]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-{[(1,4-dioxan-2-ylmethyl)amino]methyl}-N-methylimidazo[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): -1.0727361
• LogD (pH = 7.4): 0.66185915
• Log P: 1.4405063
• 摩尔折射率: 111.9625 cm^3
• 极化性: 42.632996 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.81
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7