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

• ChemBase编号: 696509
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(CN(c2cc(ncn2)O)CC1)O
• Canonical SMILES: Oc1ncnc(c1)N1CCN(CC(C1)O)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C15H17N7O2/c23-10-6-21(12-5-13(24)18-8-17-12)3-4-22(7-10)15-11-1-2-16-14(11)19-9-20-15/h1-2,5,8-10,23H,3-4,6-7H2,(H,16,19,20)(H,17,18,24)
• InChIKey: QWNYYKPYNWRUPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.064171
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.1972371
• LogD (pH = 7.4): 1.1016123
• Log P: 1.2882051
• 摩尔折射率: 90.2868 cm^3
• 极化性: 32.91453 Å^3
• 极化表面积: 114.29 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: 6
• 质子供体: 3
• Log P: -1.55
• LOG S: -1.57
• 极化表面积: 114.29 Å^2
• 可自由旋转的化学键: 2