1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]-4-methyl-1,4-diazepane

• ChemBase编号: 817444
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c1(C(=O)N2CCN(CCC2)C)cn2c(nc(c2)c2ccc(cc2)F)cc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O/c1-23-9-2-10-24(12-11-23)20(26)16-5-8-19-22-18(14-25(19)13-16)15-3-6-17(21)7-4-15/h3-8,13-14H,2,9-12H2,1H3
• InChIKey: DCLUNXCPELUXMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]-4-methyl-1,4-diazepane
• 别名: 2-(4-fluorophenyl)-6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3135866
• LogD (pH = 7.4): 1.5743021
• Log P: 2.1403987
• 摩尔折射率: 100.7043 cm^3
• 极化性: 38.56226 Å^3
• 极化表面积: 40.85 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: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.19
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2