4-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5-ethyl-2,6-dimethylpyrimidine

• ChemBase编号: 360906
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(N2CC(c3n(ccn3)CC3CCC3)CCC2)c(c(nc(n1)C)C)CC
• Canonical SMILES: CCc1c(C)nc(nc1N1CCCC(C1)c1nccn1CC1CCC1)C
• InChI: InChI=1S/C21H31N5/c1-4-19-15(2)23-16(3)24-21(19)25-11-6-9-18(14-25)20-22-10-12-26(20)13-17-7-5-8-17/h10,12,17-18H,4-9,11,13-14H2,1-3H3
• InChIKey: JPYOFMGIERKRNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0987875
• LogD (pH = 7.4): 4.129664
• Log P: 4.329623
• 摩尔折射率: 106.7999 cm^3
• 极化性: 40.01518 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.66
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5