1-methyl-2-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-indole

• ChemBase编号: 730261
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H24N4O/c1-16-14-18(8-9-22-16)24-10-5-11-25(13-12-24)21(26)20-15-17-6-3-4-7-19(17)23(20)2/h3-4,6-9,14-15H,5,10-13H2,1-2H3
• InChIKey: DLFMVJUGSBYLDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-indole
• IUPAC传统名: 1-methyl-2-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]indole
• 别名: 1-methyl-2-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7776381
• LogD (pH = 7.4): 0.97258574
• Log P: 2.2255747
• 摩尔折射率: 104.6391 cm^3
• 极化性: 40.223988 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.03
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2