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

• ChemBase编号: 477189
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2cnc(nc2)c2ncccc2)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H23N7/c1-24-7-6-21-18(24)15-26-10-8-25(9-11-26)14-16-12-22-19(23-13-16)17-4-2-3-5-20-17/h2-7,12-13H,8-11,14-15H2,1H3
• InChIKey: HNWKZDMKDVOGNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.73252904
• LogD (pH = 7.4): 1.088167
• Log P: 1.2826183
• 摩尔折射率: 111.9884 cm^3
• 极化性: 39.47103 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.07
• LOG S: -2.11
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5