1-ethyl-4-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperazine

• ChemBase编号: 448517
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C18H24N4/c1-3-21-7-9-22(10-8-21)18-19-13(2)16-11-14-5-4-6-15(14)12-17(16)20-18/h11-12H,3-10H2,1-2H3
• InChIKey: GCCFQHLBBKSQEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperazine
• IUPAC传统名: 1-ethyl-4-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperazine
• 别名: 2-(4-ethylpiperazin-1-yl)-4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.337769
• LogD (pH = 7.4): 3.0629168
• Log P: 3.5548756
• 摩尔折射率: 91.4465 cm^3
• 极化性: 35.47104 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: 3.61
• LOG S: -3.44
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2