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

• ChemBase编号: 646463
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: Oc1ccccc1N1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C22H24N4O/c1-15-18-13-16-5-4-6-17(16)14-19(18)24-22(23-15)26-11-9-25(10-12-26)20-7-2-3-8-21(20)27/h2-3,7-8,13-14,27H,4-6,9-12H2,1H3
• InChIKey: GTMFINSBNGDQJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.198198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.623511
• LogD (pH = 7.4): 4.782456
• Log P: 4.7856226
• 摩尔折射率: 109.1773 cm^3
• 极化性: 41.581615 Å^3
• 极化表面积: 52.49 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.77
• 极化表面积: 52.49 Å^2