3-{4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}pyrazine-2-carbonitrile

• ChemBase编号: 672491
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c1(n(c(nc1)C)C)CN1CC(CN(c2c(C#N)nccn2)CC1)O
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC(C1)O)Cc1cnc(n1C)C
• InChI: InChI=1S/C16H21N7O/c1-12-20-8-13(21(12)2)9-22-5-6-23(11-14(24)10-22)16-15(7-17)18-3-4-19-16/h3-4,8,14,24H,5-6,9-11H2,1-2H3
• InChIKey: WQTFJEMKWAEDEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{4-[(2,3-dimethylimidazol-4-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}pyrazine-2-carbonitrile
• 别名: 3-{4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}pyrazine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.4987755
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4314828
• LogD (pH = 7.4): -0.67514956
• Log P: -0.42812148
• 摩尔折射率: 90.6308 cm^3
• 极化性: 33.941406 Å^3
• 极化表面积: 94.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.03
• LOG S: -1.27
• 极化表面积: 94.1 Å^2
• 可自由旋转的化学键: 3