1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(2-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 714560
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(N2C(CN(c3c(OC)cccc3)CC2)C)c2c(ncn1)CCC2
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)c1ncnc2c1CCC2
• InChI: InChI=1S/C19H24N4O/c1-14-12-22(17-8-3-4-9-18(17)24-2)10-11-23(14)19-15-6-5-7-16(15)20-13-21-19/h3-4,8-9,13-14H,5-7,10-12H2,1-2H3
• InChIKey: HBKYUGABCOEHDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(2-methoxyphenyl)-2-methylpiperazine
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(2-methoxyphenyl)-2-methylpiperazine
• 别名: 4-[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3310401
• LogD (pH = 7.4): 3.6255167
• Log P: 3.630982
• 摩尔折射率: 97.3524 cm^3
• 极化性: 36.045124 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 3.22
• LOG S: -4.32
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3