2,3-dimethyl-7-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole

• ChemBase编号: 562219
• 分子式: C22H28N4
• 平均质量: 348.48452
• 单一同位素质量: 348.23139692
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: Cc1c(C)[nH]c2c1cccc2CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H28N4/c1-17-18(2)24-22-20(5-3-6-21(17)22)16-26-12-4-11-25(13-14-26)15-19-7-9-23-10-8-19/h3,5-10,24H,4,11-16H2,1-2H3
• InChIKey: XERQEDZMJCCJBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole
• IUPAC传统名: 2,3-dimethyl-7-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole
• 别名: 2,3-dimethyl-7-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 17.26955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35988122
• LogD (pH = 7.4): 1.1557412
• Log P: 3.1402674
• 摩尔折射率: 109.2493 cm^3
• 极化性: 43.065742 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -1.57
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4