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

• ChemBase编号: 480826
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: N1(c2c(C#N)nccn2)CC(CN(C(=O)Cn2cncc2)CC1)O
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC(C1)O)C(=O)Cn1cncc1
• InChI: InChI=1S/C15H17N7O2/c16-7-13-15(19-2-1-18-13)22-6-5-21(8-12(23)9-22)14(24)10-20-4-3-17-11-20/h1-4,11-12,23H,5-6,8-10H2
• InChIKey: DXDQYARUBSAMOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.480438
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8180016
• LogD (pH = 7.4): -1.3535681
• Log P: -1.2941912
• 摩尔折射率: 85.4701 cm^3
• 极化性: 32.005527 Å^3
• 极化表面积: 111.17 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: -1.34
• LOG S: -2.02
• 极化表面积: 111.17 Å^2
• 可自由旋转的化学键: 3