1-{5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}-4-[2-(pyridin-4-yl)ethyl]piperazine

• ChemBase编号: 755481
• 分子式: C23H26N6
• 平均质量: 386.49274
• 单一同位素质量: 386.22189486
• SMILES: N1(c2c(nc(N3CCN(CC3)CCc3ccncc3)nc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CCc2c1cnc(n2)N1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C23H26N6/c1-2-4-20(5-3-1)29-13-9-21-22(29)18-25-23(26-21)28-16-14-27(15-17-28)12-8-19-6-10-24-11-7-19/h1-7,10-11,18H,8-9,12-17H2
• InChIKey: XVGIMENCVPCYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}-4-[2-(pyridin-4-yl)ethyl]piperazine
• IUPAC传统名: 1-{5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}-4-[2-(pyridin-4-yl)ethyl]piperazine
• 别名: 5-phenyl-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1577619
• LogD (pH = 7.4): 2.862956
• Log P: 3.2124605
• 摩尔折射率: 116.4724 cm^3
• 极化性: 43.755642 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.42
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5