1-[(2,5-dimethoxyphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 574430
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(Cc2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1CN1CCN(CC1)c1ncnc2c1cc[nH]2)OC
• InChI: InChI=1S/C19H23N5O2/c1-25-15-3-4-17(26-2)14(11-15)12-23-7-9-24(10-8-23)19-16-5-6-20-18(16)21-13-22-19/h3-6,11,13H,7-10,12H2,1-2H3,(H,20,21,22)
• InChIKey: HKBIVNDAUDVRDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-dimethoxyphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(2,5-dimethoxyphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• 别名: 4-[4-(2,5-dimethoxybenzyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.561551
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2791506
• LogD (pH = 7.4): 2.282843
• Log P: 2.474711
• 摩尔折射率: 102.0926 cm^3
• 极化性: 38.849854 Å^3
• 极化表面积: 66.51 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: 1
• Log P: 2.33
• LOG S: -2.76
• 极化表面积: 66.51 Å^2
• 可自由旋转的化学键: 5