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

• ChemBase编号: 520292
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(nc2n(c1CNCCN1CCOCC1)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCCN1CCOCC1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H29N5O2/c1-26(18-19-7-3-2-4-8-19)23(29)22-20(28-11-6-5-9-21(28)25-22)17-24-10-12-27-13-15-30-16-14-27/h2-9,11,24H,10,12-18H2,1H3
• InChIKey: VOOPRKWCLYJLMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-({[2-(4-morpholinyl)ethyl]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: 1
• LogD (pH = 5.5): -1.2769576
• LogD (pH = 7.4): 0.4609111
• Log P: 1.4463593
• 摩尔折射率: 119.2679 cm^3
• 极化性: 45.306267 Å^3
• 极化表面积: 62.11 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: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.01
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 8