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

• ChemBase编号: 340497
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(n(ccn1)C)CCC1N(Cc2cnc(nc2)c2ncccc2)CCCC1
• Canonical SMILES: Cn1ccnc1CCC1CCCCN1Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H26N6/c1-26-13-11-23-20(26)9-8-18-6-3-5-12-27(18)16-17-14-24-21(25-15-17)19-7-2-4-10-22-19/h2,4,7,10-11,13-15,18H,3,5-6,8-9,12,16H2,1H3
• InChIKey: JFIFZADXLDPFPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}methyl)-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-({2-[2-(1-methylimidazol-2-yl)ethyl]piperidin-1-yl}methyl)-2-(pyridin-2-yl)pyrimidine
• 别名: 5-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}methyl)-2-(2-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0432945
• LogD (pH = 7.4): 1.3322532
• Log P: 2.7763796
• 摩尔折射率: 117.2049 cm^3
• 极化性: 41.558025 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.27
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6