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

• ChemBase编号: 548881
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(N2CCC(Cn3c(ncc3)C)CC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C16H23N5/c1-3-14-10-18-16(19-11-14)20-7-4-15(5-8-20)12-21-9-6-17-13(21)2/h6,9-11,15H,3-5,7-8,12H2,1-2H3
• InChIKey: FQKMBQYKSKUAGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2-{4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}pyrimidine
• 别名: 5-ethyl-2-{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): 1.2793137
• LogD (pH = 7.4): 2.0489979
• Log P: 2.2933095
• 摩尔折射率: 85.3703 cm^3
• 极化性: 31.694983 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.4
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4