(7-cyclohexyl-6-{[4-(4-methylpiperazin-1-yl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methanamine

• ChemBase编号: 5206
• 分子式: C25H34N6
• 平均质量: 418.57766
• 单一同位素质量: 418.28449512
• SMILES: c1(Cc2ccc(cc2)N2CCN(C)CC2)cc2cnc(nc2n1C1CCCCC1)CN
• Canonical SMILES: NCc1ncc2c(n1)n(C1CCCCC1)c(c2)Cc1ccc(cc1)N1CCN(CC1)C
• InChI: InChI=1S/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3
• InChIKey: GCJSOJRPNOWSEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (7-cyclohexyl-6-{[4-(4-methylpiperazin-1-yl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methanamine
• IUPAC传统名: (7-cyclohexyl-6-{[4-(4-methylpiperazin-1-yl)phenyl]methyl}pyrrolo[2,3-d]pyrimidin-2-yl)methanamine
• 别名: 1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine

登记号

• PubChem SID: 99444034; 160968636
• PubChem CID: 46937081

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.726612
• LogD (pH = 7.4): 2.7415142
• Log P: 3.8870444
• 摩尔折射率: 127.9038 cm^3
• 极化性: 49.22347 Å^3
• 极化表面积: 63.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.04
• LOG S: -3.98
• 溶解度: 4.42e-02 g/l

详细说明

DrugBank - DB07563

Drug information: experimental