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

• ChemBase编号: 438645
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(N2CC(N(Cc3nc(ccc3)C)CC2)CCO)c2c(ncn1)[nH]cc2
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H24N6O/c1-14-3-2-4-15(23-14)11-24-8-9-25(12-16(24)6-10-26)19-17-5-7-20-18(17)21-13-22-19/h2-5,7,13,16,26H,6,8-12H2,1H3,(H,20,21,22)
• InChIKey: PNIWJLSSYIJRBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-2-yl}ethanol
• 别名: 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 13.559488
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9624017
• LogD (pH = 7.4): 1.0776725
• Log P: 1.214848
• 摩尔折射率: 101.9065 cm^3
• 极化性: 38.985622 Å^3
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: 0.11
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 5