1-(pyrazin-2-yl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepan-6-ol

• ChemBase编号: 431675
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(CN(c2nccnc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1cc[nH]2)c1cnccn1
• InChI: InChI=1S/C15H17N7O/c23-11-8-21(13-7-16-3-4-17-13)5-6-22(9-11)15-12-1-2-18-14(12)19-10-20-15/h1-4,7,10-11,23H,5-6,8-9H2,(H,18,19,20)
• InChIKey: DRSZYPTXBDSWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrazin-2-yl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-(pyrazin-2-yl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepan-6-ol
• 别名: 1-pyrazin-2-yl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.51174
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.99947387
• LogD (pH = 7.4): 0.2989777
• Log P: 0.4854784
• 摩尔折射率: 87.0143 cm^3
• 极化性: 32.278214 Å^3
• 极化表面积: 94.06 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: -0.48
• LOG S: -2.37
• 极化表面积: 94.06 Å^2
• 可自由旋转的化学键: 2