5-ethyl-2,4-dimethyl-6-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}pyrimidine

• ChemBase编号: 426528
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1(c(c(nc(n1)C)C)CC)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCCC(C1)Cn1ccnc1C)C
• InChI: InChI=1S/C18H27N5/c1-5-17-13(2)20-14(3)21-18(17)23-9-6-7-16(12-23)11-22-10-8-19-15(22)4/h8,10,16H,5-7,9,11-12H2,1-4H3
• InChIKey: ZGPLUDSFGDRSEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,4-dimethyl-6-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2,4-dimethyl-6-{3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}pyrimidine
• 别名: 5-ethyl-2,4-dimethyl-6-{3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7491629
• LogD (pH = 7.4): 2.7561927
• Log P: 3.093565
• 摩尔折射率: 94.8549 cm^3
• 极化性: 35.219666 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: 2.23
• LOG S: -3.39
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4