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

• ChemBase编号: 848565
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: c1(n(ccn1)C)CN1CCN(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H27N7/c1-22-10-7-19-17(22)15-23-11-13-24(14-12-23)16-3-8-25(9-4-16)18-20-5-2-6-21-18/h2,5-7,10,16H,3-4,8-9,11-15H2,1H3
• InChIKey: OKSTZSHQECWIOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3967772
• LogD (pH = 7.4): -0.22859234
• Log P: 0.6133367
• 摩尔折射率: 100.3892 cm^3
• 极化性: 37.85696 Å^3
• 极化表面积: 53.32 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: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -1.43
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4