1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-4-(oxolane-2-carbonyl)-1,4-diazepane

• ChemBase编号: 787923
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2CCN(C(=O)C3OCCC3)CCC2)cn2c(nc(c2)C)cc1
• Canonical SMILES: Cc1nc2n(c1)cc(cc2)C(=O)N1CCCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C19H24N4O3/c1-14-12-23-13-15(5-6-17(23)20-14)18(24)21-7-3-8-22(10-9-21)19(25)16-4-2-11-26-16/h5-6,12-13,16H,2-4,7-11H2,1H3
• InChIKey: FEWFNYKWUGQNLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-4-(oxolane-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-4-(oxolane-2-carbonyl)-1,4-diazepane
• 别名: 2-methyl-6-{[4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepan-1-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• Acid pKa: 19.940926
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.88389903
• LogD (pH = 7.4): -0.25411287
• Log P: -0.23348211
• 摩尔折射率: 98.3261 cm^3
• 极化性: 36.78421 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.63
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2