1-(2,3-dihydro-1H-inden-2-yl)-4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,4-diazepane

• ChemBase编号: 403192
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H26N4O/c1-17-7-8-22-24-21(16-27(22)15-17)23(28)26-10-4-9-25(11-12-26)20-13-18-5-2-3-6-19(18)14-20/h2-3,5-8,15-16,20H,4,9-14H2,1H3
• InChIKey: VQYTXSSFNWJRGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,4-diazepane
• 别名: 2-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}-6-methylimidazo[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): 0.15815702
• LogD (pH = 7.4): 1.9250541
• Log P: 2.9766827
• 摩尔折射率: 112.7403 cm^3
• 极化性: 42.13232 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: 3.0
• LOG S: -4.49
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2