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

• ChemBase编号: 847444
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(CN(C(=O)c2nocc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1cc[nH]2)C(=O)c1ccon1
• InChI: InChI=1S/C15H16N6O3/c22-10-7-20(14-11-1-3-16-13(11)17-9-18-14)4-5-21(8-10)15(23)12-2-6-24-19-12/h1-3,6,9-10,22H,4-5,7-8H2,(H,16,17,18)
• InChIKey: MHHYHAYOQSUFHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.511423
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2181336
• LogD (pH = 7.4): 0.080212675
• Log P: 0.26671004
• 摩尔折射率: 86.5278 cm^3
• 极化性: 31.838474 Å^3
• 极化表面积: 111.38 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: 2
• Log P: -2.51
• LOG S: -0.75
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 2