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

• ChemBase编号: 859983
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCN(CC1)CCCCOC
• Canonical SMILES: COCCCCN1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C21H30N4O/c1-16-19-14-17-6-5-7-18(17)15-20(19)23-21(22-16)25-11-9-24(10-12-25)8-3-4-13-26-2/h14-15H,3-13H2,1-2H3
• InChIKey: KJUOGAIZOKCTIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2657651
• LogD (pH = 7.4): 3.0424538
• Log P: 3.7284145
• 摩尔折射率: 107.2514 cm^3
• 极化性: 41.670677 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.86
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6