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

• ChemBase编号: 355783
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCC(CC1)c1nccn1CC
• InChI: InChI=1S/C18H27N5/c1-4-6-16-13-17(21-14(3)20-16)23-10-7-15(8-11-23)18-19-9-12-22(18)5-2/h9,12-13,15H,4-8,10-11H2,1-3H3
• InChIKey: PFBRKSNUVZBIGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-methyl-6-propylpyrimidine
• IUPAC传统名: 4-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-methyl-6-propylpyrimidine
• 别名: 4-[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-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): 1.1805918
• LogD (pH = 7.4): 3.2681522
• Log P: 3.5089324
• 摩尔折射率: 94.7452 cm^3
• 极化性: 35.295406 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: 2.49
• LOG S: -3.61
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5