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

• ChemBase编号: 339709
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: n1(c(ncc1)C)CC1CCN(c2ncncc2)CC1
• Canonical SMILES: Cc1nccn1CC1CCN(CC1)c1ccncn1
• InChI: InChI=1S/C14H19N5/c1-12-16-6-9-19(12)10-13-3-7-18(8-4-13)14-2-5-15-11-17-14/h2,5-6,9,11,13H,3-4,7-8,10H2,1H3
• InChIKey: MTHXZRSRGZXBNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.04499383
• LogD (pH = 7.4): 1.003582
• Log P: 1.2509909
• 摩尔折射率: 76.0956 cm^3
• 极化性: 28.086555 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.97
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3