(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 318916
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C12H16N4O2/c17-6-9-5-16(3-4-18-7-9)12-10-1-2-13-11(10)14-8-15-12/h1-2,8-9,17H,3-7H2,(H,13,14,15)
• InChIKey: VJOKAKWOIZIDMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.554604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1262363
• LogD (pH = 7.4): 0.17450382
• Log P: 0.36364427
• 摩尔折射率: 68.4277 cm^3
• 极化性: 25.868803 Å^3
• 极化表面积: 74.27 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: 4
• 质子供体: 2
• Log P: -0.54
• LOG S: -0.55
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 2