1-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 393392
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n2c(nc1C)ccc(c2)C)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1ccc2n(c1)c(c(n2)C)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H25N5O/c1-15-5-6-19-23-17(3)20(26(19)14-15)21(27)25-10-4-9-24(11-12-25)18-7-8-22-13-16(18)2/h5-8,13-14H,4,9-12H2,1-3H3
• InChIKey: MHGOHYCFHSXZSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 2,6-dimethyl-3-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 摩尔折射率: 108.6167 cm^3
• 极化性: 39.72909 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6111562
• LogD (pH = 7.4): 0.79025185
• Log P: 1.716283

Provided by Chembridge

• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.76