N-benzyl-3-[(3-hydroxyazetidin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 670239
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(C1)O)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: OC1CN(C1)Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H22N4O2/c1-22(11-15-7-3-2-4-8-15)20(26)19-17(14-23-12-16(25)13-23)24-10-6-5-9-18(24)21-19/h2-10,16,25H,11-14H2,1H3
• InChIKey: DWCAKGABVDXNMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[(3-hydroxyazetidin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-[(3-hydroxyazetidin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-[(3-hydroxyazetidin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.792357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90061986
• LogD (pH = 7.4): 1.2213124
• Log P: 1.2274033
• 摩尔折射率: 101.4625 cm^3
• 极化性: 38.18146 Å^3
• 极化表面积: 61.08 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: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.11
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5