1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 465829
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C23H27N5/c1-16-5-4-8-24-22(16)15-27-9-11-28(12-10-27)23-25-17(2)20-13-18-6-3-7-19(18)14-21(20)26-23/h4-5,8,13-14H,3,6-7,9-12,15H2,1-2H3
• InChIKey: BPJJYPVRSDIWER-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-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 4-methyl-2-{4-[(3-methylpyridin-2-yl)methyl]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): 3.166229
• LogD (pH = 7.4): 4.237408
• Log P: 4.299762
• 摩尔折射率: 113.6726 cm^3
• 极化性: 44.09077 Å^3
• 极化表面积: 45.15 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: 3.58
• LOG S: -2.67
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3