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

• ChemBase编号: 637431
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(CN(CC1)CCCO)O
• Canonical SMILES: OCCCN1CCN(CC(C1)O)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C14H21N5O2/c20-7-1-4-18-5-6-19(9-11(21)8-18)14-12-2-3-15-13(12)16-10-17-14/h2-3,10-11,20-21H,1,4-9H2,(H,15,16,17)
• InChIKey: IRGPKJFPYXLUKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.510448
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.5827897
• LogD (pH = 7.4): -1.2385572
• Log P: -0.19489674
• 摩尔折射率: 81.6738 cm^3
• 极化性: 30.999924 Å^3
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.09
• LOG S: 0.54
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 4