4-(4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}piperidin-1-yl)-5-propylpyrimidine

• ChemBase编号: 484936
• 分子式: C21H33N7
• 平均质量: 383.53362
• 单一同位素质量: 383.27974409
• SMILES: c1(n(ccn1)C)CN1CCN(C2CCN(c3ncncc3CCC)CC2)CC1
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C21H33N7/c1-3-4-18-15-22-17-24-21(18)28-8-5-19(6-9-28)27-13-11-26(12-14-27)16-20-23-7-10-25(20)2/h7,10,15,17,19H,3-6,8-9,11-14,16H2,1-2H3
• InChIKey: NCTSYIGKCNTCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}piperidin-1-yl)-5-propylpyrimidine
• IUPAC传统名: 4-(4-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}piperidin-1-yl)-5-propylpyrimidine
• 别名: 4-(4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}piperidin-1-yl)-5-propylpyrimidine

理论计算性质

JChem

• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.277782
• LogD (pH = 7.4): 1.0042534
• Log P: 1.9315668
• 摩尔折射率: 114.9999 cm^3
• 极化性: 43.301094 Å^3

Provided by Chembridge

• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.12