1-ethyl-2-[(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)methyl]-1H-1,3-benzodiazole

• ChemBase编号: 473540
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCN(c2c3c(ncn2)[nH]cc3)CC1
• Canonical SMILES: CCn1c(CN2CCN(CC2)c2ncnc3c2cc[nH]3)nc2c1cccc2
• InChI: InChI=1S/C20H23N7/c1-2-27-17-6-4-3-5-16(17)24-18(27)13-25-9-11-26(12-10-25)20-15-7-8-21-19(15)22-14-23-20/h3-8,14H,2,9-13H2,1H3,(H,21,22,23)
• InChIKey: BUWVBDSWMXYDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-[(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)methyl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-ethyl-2-[(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)methyl]-1,3-benzodiazole
• 别名: 4-{4-[(1-ethyl-1H-benzimidazol-2-yl)methyl]piperazin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.561523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7796583
• LogD (pH = 7.4): 2.631844
• Log P: 2.7299623
• 摩尔折射率: 107.049 cm^3
• 极化性: 41.761005 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.73
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 4