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

• ChemBase编号: 716481
• 分子式: C14H21N5O3S
• 平均质量: 339.41324
• 单一同位素质量: 339.13651056
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(CN(CCS(=O)(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1cc[nH]2)CCS(=O)(=O)C
• InChI: InChI=1S/C14H21N5O3S/c1-23(21,22)7-6-18-4-5-19(9-11(20)8-18)14-12-2-3-15-13(12)16-10-17-14/h2-3,10-11,20H,4-9H2,1H3,(H,15,16,17)
• InChIKey: ZYZNBEJXQKEAQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.513443
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4731586
• LogD (pH = 7.4): -0.96109515
• Log P: -0.8850619
• 摩尔折射率: 88.5835 cm^3
• 极化性: 34.58912 Å^3
• 极化表面积: 102.42 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: 6
• 质子供体: 2
• Log P: -1.09
• LOG S: 0.26
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 4