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

• ChemBase编号: 346000
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C16H18N6O/c1-10-20-13(8-14(23)21-10)11-3-6-22(7-4-11)16-12-2-5-17-15(12)18-9-19-16/h2,5,8-9,11H,3-4,6-7H2,1H3,(H,17,18,19)(H,20,21,23)
• InChIKey: UJHAWEHAHGZOKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.634838
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.074348
• LogD (pH = 7.4): 2.4126432
• Log P: 2.6085718
• 摩尔折射率: 88.4743 cm^3
• 极化性: 32.80418 Å^3
• 极化表面积: 90.82 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: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -2.95
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 2