3-[6-hydroxy-4-(1H-imidazole-5-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile

• ChemBase编号: 483657
• 分子式: C14H15N7O2
• 平均质量: 313.3146
• 单一同位素质量: 313.12872276
• SMILES: N1(C(=O)c2[nH]cnc2)CC(CN(c2c(C#N)nccn2)CC1)O
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC(C1)O)C(=O)c1[nH]cnc1
• InChI: InChI=1S/C14H15N7O2/c15-5-11-13(18-2-1-17-11)20-3-4-21(8-10(22)7-20)14(23)12-6-16-9-19-12/h1-2,6,9-10,22H,3-4,7-8H2,(H,16,19)
• InChIKey: XROWKEITXSLRCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-hydroxy-4-(1H-imidazole-5-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
• IUPAC传统名: 3-[6-hydroxy-4-(3H-imidazole-4-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
• 别名: 3-[6-hydroxy-4-(1H-imidazol-5-ylcarbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.5615346
• LogD (pH = 7.4): -1.424233
• Log P: -1.4182667
• 摩尔折射率: 81.6225 cm^3
• 极化性: 29.981308 Å^3
• 极化表面积: 122.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.443839
• 质子受体: 7

Provided by Chembridge

• 质子供体: 2
• Log P: -1.79
• LOG S: -1.53
• 极化表面积: 122.03 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6