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

• ChemBase编号: 406918
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCN(CC2OCCC2)CC1
• Canonical SMILES: Cc1nc(nc2c1cc1CCCc1c2)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C21H28N4O/c1-15-19-12-16-4-2-5-17(16)13-20(19)23-21(22-15)25-9-7-24(8-10-25)14-18-6-3-11-26-18/h12-13,18H,2-11,14H2,1H3
• InChIKey: UCPQKYIKZANTGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-4-(oxolan-2-ylmethyl)piperazine
• IUPAC传统名: 1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-4-(oxolan-2-ylmethyl)piperazine
• 别名: 4-methyl-2-[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]-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): 1.613319
• LogD (pH = 7.4): 3.2639897
• Log P: 3.6166568
• 摩尔折射率: 104.9526 cm^3
• 极化性: 40.935036 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.4
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3