4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-methyl-5-propylpyrimidine

• ChemBase编号: 519786
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(N2CC(c3ncc[nH]3)CCC2)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CCCC(C1)c1ncc[nH]1)C
• InChI: InChI=1S/C16H23N5/c1-3-5-13-10-19-12(2)20-16(13)21-9-4-6-14(11-21)15-17-7-8-18-15/h7-8,10,14H,3-6,9,11H2,1-2H3,(H,17,18)
• InChIKey: RLOQTAMULTVVMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-methyl-5-propylpyrimidine
• IUPAC传统名: 4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-methyl-5-propylpyrimidine
• 别名: 4-[3-(1H-imidazol-2-yl)-1-piperidinyl]-2-methyl-5-propylpyrimidine

理论计算性质

JChem

• Acid pKa: 13.472275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4465113
• LogD (pH = 7.4): 2.962888
• Log P: 3.1398492
• 摩尔折射率: 85.3697 cm^3
• 极化性: 31.694244 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 1.75
• LOG S: -2.78
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4