1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 687713
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C21H31N5/c1-17-13-20(7-8-22-17)26-10-4-9-25(11-12-26)16-19-15-23-21(24-19)14-18-5-2-3-6-18/h7-8,13,15,18H,2-6,9-12,14,16H2,1H3,(H,23,24)
• InChIKey: ULPCEEXXWLXKIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.92248887
• Log P: 2.5701416
• 摩尔折射率: 106.4989 cm^3
• 极化性: 40.83329 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.259284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.835111

Provided by Chembridge

• Log P: 2.49
• LOG S: -2.9
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1