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

• ChemBase编号: 588889
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: N1(C(=O)c2[nH]cc(c2)C#N)CC(CN(c2cc(ncn2)N)CC1)O
• Canonical SMILES: N#Cc1c[nH]c(c1)C(=O)N1CCN(CC(C1)O)c1ncnc(c1)N
• InChI: InChI=1S/C15H17N7O2/c16-5-10-3-12(18-6-10)15(24)22-2-1-21(7-11(23)8-22)14-4-13(17)19-9-20-14/h3-4,6,9,11,18,23H,1-2,7-8H2,(H2,17,19,20)
• InChIKey: QXNQVIJOPOOWST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.149549
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.8447951
• LogD (pH = 7.4): -0.5322096
• Log P: -0.32839674
• 摩尔折射率: 89.7905 cm^3
• 极化性: 31.974401 Å^3
• 极化表面积: 135.16 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: 3
• Log P: -2.06
• LOG S: -1.4
• 极化表面积: 135.16 Å^2
• 可自由旋转的化学键: 2