N-methyl-2-[4-(2-phenylethyl)piperazin-1-yl]-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 499574
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CCN(CC1)CCc1ccccc1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H27N5/c1-21-19-17-8-5-9-18(17)22-20(23-19)25-14-12-24(13-15-25)11-10-16-6-3-2-4-7-16/h2-4,6-7H,5,8-15H2,1H3,(H,21,22,23)
• InChIKey: DDENKGYOWOACOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(2-phenylethyl)piperazin-1-yl]-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-2-[4-(2-phenylethyl)piperazin-1-yl]-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-methyl-2-[4-(2-phenylethyl)piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6330143
• LogD (pH = 7.4): 3.0264394
• Log P: 3.6456563
• 摩尔折射率: 105.4793 cm^3
• 极化性: 38.665466 Å^3
• 极化表面积: 44.29 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: 3
• 质子供体: 1
• Log P: 4.91
• LOG S: -4.85
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5