6-(1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 848032
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: n1c(cc(c2c1[nH]cc2)Cl)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)c1cc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H18ClN5O/c1-10-20-14(9-16(24)21-10)11-3-6-23(7-4-11)15-8-13(18)12-2-5-19-17(12)22-15/h2,5,8-9,11H,3-4,6-7H2,1H3,(H,19,22)(H,20,21,24)
• InChIKey: ZYPJPGQWNCATAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• 别名: 6-[1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)piperidin-4-yl]-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.685069
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.897679
• LogD (pH = 7.4): 3.951978
• Log P: 3.95272
• 摩尔折射率: 94.4579 cm^3
• 极化性: 35.58268 Å^3
• 极化表面积: 77.93 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: 1.48
• LOG S: -2.97
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 2