N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 383632
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: c1(nc2n(c1)cccc2)C(=O)N(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C27H29N5O3/c33-27(25-21-31-11-4-2-9-26(31)29-25)32(20-23-7-1-3-10-28-23)19-22-6-5-8-24(18-22)35-17-14-30-12-15-34-16-13-30/h1-11,18,21H,12-17,19-20H2
• InChIKey: LQGCZNMDDWJNOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1921816
• LogD (pH = 7.4): 2.326203
• Log P: 2.3986106
• 摩尔折射率: 134.5391 cm^3
• 极化性: 51.31029 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.91
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 9