4-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-methyl-6-propylpyrimidine

• ChemBase编号: 429762
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: c1(C2CN(c3nc(nc(c3)CCC)C)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)c1cc(CCC)nc(n1)C
• InChI: InChI=1S/C20H31N5/c1-4-6-11-24-13-10-21-20(24)17-9-7-12-25(15-17)19-14-18(8-5-2)22-16(3)23-19/h10,13-14,17H,4-9,11-12,15H2,1-3H3
• InChIKey: XUKSKSSBSSRXMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-methyl-6-propylpyrimidine
• IUPAC传统名: 4-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-methyl-6-propylpyrimidine
• 别名: 4-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-methyl-6-propylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2842877
• LogD (pH = 7.4): 4.355615
• Log P: 4.5683203
• 摩尔折射率: 103.7162 cm^3
• 极化性: 38.980038 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.76
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7