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

• ChemBase编号: 679234
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C17H19N5/c1-13-4-2-3-5-15(13)21-8-10-22(11-9-21)17-14-6-7-18-16(14)19-12-20-17/h2-7,12H,8-11H2,1H3,(H,18,19,20)
• InChIKey: CTJVUQNXXFJPAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.561543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9766133
• LogD (pH = 7.4): 3.280586
• Log P: 3.470122
• 摩尔折射率: 90.0933 cm^3
• 极化性: 33.364777 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.03
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2