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

• ChemBase编号: 514283
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: c1(N2CCN(Cc3n(ccn3)C)CC2)ncc(cn1)C
• Canonical SMILES: Cc1cnc(nc1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C14H20N6/c1-12-9-16-14(17-10-12)20-7-5-19(6-8-20)11-13-15-3-4-18(13)2/h3-4,9-10H,5-8,11H2,1-2H3
• InChIKey: VIBVRQJBJXJZIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33903068
• LogD (pH = 7.4): 1.07086
• Log P: 1.0999519
• 摩尔折射率: 79.9793 cm^3
• 极化性: 29.617067 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.5
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3