N-benzyl-N-methyl-3-({methyl[4-(morpholin-4-yl)butyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 436707
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: c1(c(n2c(n1)cccc2)CN(CCCCN1CCOCC1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C)CCCCN1CCOCC1
• InChI: InChI=1S/C26H35N5O2/c1-28(13-8-9-14-30-16-18-33-19-17-30)21-23-25(27-24-12-6-7-15-31(23)24)26(32)29(2)20-22-10-4-3-5-11-22/h3-7,10-12,15H,8-9,13-14,16-21H2,1-2H3
• InChIKey: FRJZJICCYFTJEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-({methyl[4-(morpholin-4-yl)butyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-({methyl[4-(morpholin-4-yl)butyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-({methyl[4-(4-morpholinyl)butyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.401536
• LogD (pH = 7.4): 1.037428
• Log P: 2.4067297
• 摩尔折射率: 134.0726 cm^3
• 极化性: 50.834267 Å^3
• 极化表面积: 53.32 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: 6
• 质子供体: 0
• Log P: 2.57
• LOG S: -1.64
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 10