4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 542264
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC(=O)N(CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C26H31N5O4/c1-19-4-5-24-28-23(16-29(24)12-19)26(33)31-15-22(35-18-21-3-2-8-27-11-21)14-30(25(32)17-31)13-20-6-9-34-10-7-20/h2-5,8,11-12,16,20,22H,6-7,9-10,13-15,17-18H2,1H3
• InChIKey: IQVFAXBVKCJTRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-6-(3-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.431063
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.77603555
• LogD (pH = 7.4): 0.84412223
• Log P: 0.8450605
• 摩尔折射率: 131.6715 cm^3
• 极化性: 49.848984 Å^3
• 极化表面积: 89.27 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: 7
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.37
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6