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

• ChemBase编号: 729737
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(nc2c(n1C)cccc2)CN1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: Cn1c(CN2CCCN(CC2)Cc2ccncc2)nc2c1cccc2
• InChI: InChI=1S/C20H25N5/c1-23-19-6-3-2-5-18(19)22-20(23)16-25-12-4-11-24(13-14-25)15-17-7-9-21-10-8-17/h2-3,5-10H,4,11-16H2,1H3
• InChIKey: XSJWCFOWJAEDSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9773802
• LogD (pH = 7.4): 0.8503877
• Log P: 1.9116232
• 摩尔折射率: 101.1061 cm^3
• 极化性: 40.37324 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -1.27
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4