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

• ChemBase编号: 466086
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(N2CC(N(CC2)c2ccc(cc2)OC)(C)C)c2c(ncn1)[nH]cc2
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H23N5O/c1-19(2)12-23(18-16-8-9-20-17(16)21-13-22-18)10-11-24(19)14-4-6-15(25-3)7-5-14/h4-9,13H,10-12H2,1-3H3,(H,20,21,22)
• InChIKey: VAMAZCBRERKHPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.56124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0008032
• LogD (pH = 7.4): 3.3078215
• Log P: 3.496181
• 摩尔折射率: 100.5723 cm^3
• 极化性: 37.79237 Å^3
• 极化表面积: 57.28 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: 2.99
• LOG S: -4.21
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 3