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

• ChemBase编号: 451761
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(nc(ncc1CCC)C)N1CCN(Cc2n(ccn2)C(C)C)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCN(CC1)Cc1nccn1C(C)C)C
• InChI: InChI=1S/C19H30N6/c1-5-6-17-13-21-16(4)22-19(17)24-11-9-23(10-12-24)14-18-20-7-8-25(18)15(2)3/h7-8,13,15H,5-6,9-12,14H2,1-4H3
• InChIKey: DITXYBLPJLVPPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8532709
• LogD (pH = 7.4): 3.2332497
• Log P: 3.2832952
• 摩尔折射率: 103.3406 cm^3
• 极化性: 38.741787 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.69
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6