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

• ChemBase编号: 762172
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(CN(CC1)CC#CCC)O
• Canonical SMILES: CCC#CCN1CCN(CC(C1)O)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C16H21N5O/c1-2-3-4-7-20-8-9-21(11-13(22)10-20)16-14-5-6-17-15(14)18-12-19-16/h5-6,12-13,22H,2,7-11H2,1H3,(H,17,18,19)
• InChIKey: YQSFPHHUGURFEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.513068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.997267
• LogD (pH = 7.4): 1.5072592
• Log P: 1.9443274
• 摩尔折射率: 88.1981 cm^3
• 极化性: 32.954292 Å^3
• 极化表面积: 68.28 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: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -1.49
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 4