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

• ChemBase编号: 432076
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(C1)O)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CC(C1)O)cccc2)C
• InChI: InChI=1S/C17H24N4O2/c1-3-4-8-19(2)17(23)16-14(12-20-10-13(22)11-20)21-9-6-5-7-15(21)18-16/h5-7,9,13,22H,3-4,8,10-12H2,1-2H3
• InChIKey: RCEKIULCROHBKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-[(3-hydroxyazetidin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-[(3-hydroxyazetidin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-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): 0.49976712
• LogD (pH = 7.4): 0.820731
• Log P: 0.8268292
• 摩尔折射率: 90.7235 cm^3
• 极化性: 34.12095 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.02
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6