N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 528428
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H21N3O2/c1-19-10-14(6-4-7-14)13(18)16-12-9-15-11-5-2-3-8-17(11)12/h9H,2-8,10H2,1H3,(H,16,18)
• InChIKey: GLEJIRKJYIQIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.592101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66527003
• LogD (pH = 7.4): 1.3126693
• Log P: 1.3428241
• 摩尔折射率: 72.9899 cm^3
• 极化性: 27.696575 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.85
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4