4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-methyl-5-propylpyrimidine

• ChemBase编号: 659414
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: c1(nc(ncc1CCC)C)N1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H28N4/c1-3-6-19-15-22-16(2)23-21(19)25-11-9-24(10-12-25)20-13-17-7-4-5-8-18(17)14-20/h4-5,7-8,15,20H,3,6,9-14H2,1-2H3
• InChIKey: GMSHOAZTROWXSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-methyl-5-propylpyrimidine
• IUPAC传统名: 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-methyl-5-propylpyrimidine
• 别名: 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-methyl-5-propylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6304951
• LogD (pH = 7.4): 3.792319
• Log P: 4.6438675
• 摩尔折射率: 104.7295 cm^3
• 极化性: 39.301655 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.71
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4