1-[2-(dimethylamino)ethyl]-4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-1,4-diazepan-6-ol

• ChemBase编号: 705955
• 分子式: C16H31N5O
• 平均质量: 309.45024
• 单一同位素质量: 309.25286064
• SMILES: c1(n(cnc1)C(C)C)CN1CC(CN(CCN(C)C)CC1)O
• Canonical SMILES: CN(CCN1CCN(CC(C1)O)Cc1cncn1C(C)C)C
• InChI: InChI=1S/C16H31N5O/c1-14(2)21-13-17-9-15(21)10-20-8-7-19(6-5-18(3)4)11-16(22)12-20/h9,13-14,16,22H,5-8,10-12H2,1-4H3
• InChIKey: IRXIFVVQWLQTTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-[(3-isopropylimidazol-4-yl)methyl]-1,4-diazepan-6-ol
• 别名: 1-[2-(dimethylamino)ethyl]-4-[(1-isopropyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.515506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.320433
• LogD (pH = 7.4): -2.3489087
• Log P: -0.051338114
• 摩尔折射率: 91.5288 cm^3
• 极化性: 35.4691 Å^3

Provided by Chembridge

• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -0.01