4-[(dimethylamino)methyl]-1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}azepan-4-ol

• ChemBase编号: 740686
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(C(=O)N2CCC(CN(C)C)(O)CCC2)cn2c(nc(c2)C)cc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1ccc2n(c1)cc(n2)C)C
• InChI: InChI=1S/C18H26N4O2/c1-14-11-22-12-15(5-6-16(22)19-14)17(23)21-9-4-7-18(24,8-10-21)13-20(2)3/h5-6,11-12,24H,4,7-10,13H2,1-3H3
• InChIKey: MKEFVCMNPNNASA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbonyl]azepan-4-ol

理论计算性质

JChem

• Acid pKa: 14.369502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.959561
• LogD (pH = 7.4): -1.8207266
• Log P: -0.03325248
• 摩尔折射率: 95.6773 cm^3
• 极化性: 35.88161 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.8
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3