1-(2-methylphenyl)-4-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl)piperazine

• ChemBase编号: 427632
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C22H28N6/c1-17-5-2-3-7-20(17)27-13-11-26(12-14-27)18-6-4-10-28(15-18)22-19-8-9-23-21(19)24-16-25-22/h2-3,5,7-9,16,18H,4,6,10-15H2,1H3,(H,23,24,25)
• InChIKey: MZUZZFCAUOBHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-(2-methylphenyl)-4-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl)piperazine
• 别名: 4-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.562946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53836113
• LogD (pH = 7.4): 2.9139287
• Log P: 3.9543312
• 摩尔折射率: 115.3236 cm^3
• 极化性: 43.377613 Å^3
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.64
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 3