1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[(2-methylphenyl)methyl]piperazine

• ChemBase编号: 823945
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c1(c2c(ncn1)CCC2)N1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C19H24N4/c1-15-5-2-3-6-16(15)13-22-9-11-23(12-10-22)19-17-7-4-8-18(17)20-14-21-19/h2-3,5-6,14H,4,7-13H2,1H3
• InChIKey: VAWWHDFDDYNSDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[(2-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[(2-methylphenyl)methyl]piperazine
• 别名: 4-[4-(2-methylbenzyl)-1-piperazinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.244099
• LogD (pH = 7.4): 3.1411002
• Log P: 3.7188525
• 摩尔折射率: 95.6257 cm^3
• 极化性: 35.68846 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: 3.13
• LOG S: -3.11
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3