2-{3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 838334
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: c1(c2c(nc[nH]2)C)n(C2CN(c3ncccn3)CCC2)ccn1
• Canonical SMILES: Cc1nc[nH]c1c1nccn1C1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H19N7/c1-12-14(21-11-20-12)15-17-7-9-23(15)13-4-2-8-22(10-13)16-18-5-3-6-19-16/h3,5-7,9,11,13H,2,4,8,10H2,1H3,(H,20,21)
• InChIKey: NZWZUOHCWSAWCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{3-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]piperidin-1-yl}pyrimidine
• 别名: 5'-methyl-1-(1-pyrimidin-2-ylpiperidin-3-yl)-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.184433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6060509
• LogD (pH = 7.4): 1.1530906
• Log P: 1.1667283
• 摩尔折射率: 98.774 cm^3
• 极化性: 33.328804 Å^3
• 极化表面积: 75.52 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: 1
• Log P: 1.91
• LOG S: -3.09
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3