5-[6-hydroxy-4-(pyrazin-2-yl)-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carbonitrile

• ChemBase编号: 358310
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: N1(C(=O)c2[nH]cc(c2)C#N)CC(CN(c2nccnc2)CC1)O
• Canonical SMILES: N#Cc1c[nH]c(c1)C(=O)N1CCN(CC(C1)O)c1cnccn1
• InChI: InChI=1S/C15H16N6O2/c16-6-11-5-13(19-7-11)15(23)21-4-3-20(9-12(22)10-21)14-8-17-1-2-18-14/h1-2,5,7-8,12,19,22H,3-4,9-10H2
• InChIKey: HMAUCEUFVIZSBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-hydroxy-4-(pyrazin-2-yl)-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-[6-hydroxy-4-(pyrazin-2-yl)-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carbonitrile
• 别名: 5-[(6-hydroxy-4-pyrazin-2-yl-1,4-diazepan-1-yl)carbonyl]-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 11.149501
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.60586864
• LogD (pH = 7.4): -0.6058386
• Log P: -0.60576284
• 摩尔折射率: 83.7985 cm^3
• 极化性: 30.8181 Å^3
• 极化表面积: 109.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.89
• LOG S: -1.44
• 极化表面积: 109.14 Å^2
• 可自由旋转的化学键: 2