N-benzyl-N-methyl-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 767116
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(c(n2c(n1)cccc2)CN1CC=CCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCC=CC1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-24(16-18-10-4-2-5-11-18)22(27)21-19(17-25-13-7-3-8-14-25)26-15-9-6-12-20(26)23-21/h2-7,9-12,15H,8,13-14,16-17H2,1H3
• InChIKey: INDVLMGCWIQCQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-(3,6-dihydropyridin-1(2H)-ylmethyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.91445565
• LogD (pH = 7.4): 2.4373991
• Log P: 2.6736152
• 摩尔折射率: 110.5736 cm^3
• 极化性: 41.01442 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.62
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5