1-(1H-imidazol-2-ylmethyl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine

• ChemBase编号: 537067
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc(N2CCN(CC2)Cc2ncc[nH]2)c2c(n1)CCC2
• InChI: InChI=1S/C21H24N6/c1-2-5-16(6-3-1)20-24-18-8-4-7-17(18)21(25-20)27-13-11-26(12-14-27)15-19-22-9-10-23-19/h1-3,5-6,9-10H,4,7-8,11-15H2,(H,22,23)
• InChIKey: NKUAELQPMAPUCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4510586
• LogD (pH = 7.4): 3.6245277
• Log P: 3.6695542
• 摩尔折射率: 118.2774 cm^3
• 极化性: 41.009266 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.26
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4