4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-methyl-6-propylpyrimidine

• ChemBase编号: 785229
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: c1(nc(nc(c1)CCC)C)N1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4/c1-3-6-19-15-21(23-16(2)22-19)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: FAOOYBRNONZEQW-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-6-propylpyrimidine
• IUPAC传统名: 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-methyl-6-propylpyrimidine
• 别名: 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-methyl-6-propylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9506516
• LogD (pH = 7.4): 3.6233084
• Log P: 4.573519
• 摩尔折射率: 104.3057 cm^3
• 极化性: 39.300278 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