1-methyl-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine

• ChemBase编号: 647035
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C18H22N4/c1-21-10-12-22(13-11-21)18-15-8-5-9-16(15)19-17(20-18)14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3
• InChIKey: JPWYTZFNCLHWKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6786687
• LogD (pH = 7.4): 3.572239
• Log P: 3.9332538
• 摩尔折射率: 101.383 cm^3
• 极化性: 34.619095 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.35
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2