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

• ChemBase编号: 775872
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCN(CC1)CC=C
• Canonical SMILES: C=CCN1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C19H24N4/c1-3-7-22-8-10-23(11-9-22)19-20-14(2)17-12-15-5-4-6-16(15)13-18(17)21-19/h3,12-13H,1,4-11H2,2H3
• InChIKey: AZUCHIXIGAUCGX-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-(prop-2-en-1-yl)piperazine
• IUPAC传统名: 1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-4-(prop-2-en-1-yl)piperazine
• 别名: 2-(4-allylpiperazin-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): 2.2918825
• LogD (pH = 7.4): 3.7462575
• Log P: 3.9293175
• 摩尔折射率: 95.8606 cm^3
• 极化性: 37.083244 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.87
• LOG S: -3.75
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3