4-ethyl-2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-5-methylpyrimidine

• ChemBase编号: 476365
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(ncc(c(n1)CC)C)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: CCc1nc(ncc1C)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C16H23N5/c1-3-15-13(2)9-18-16(19-15)21-7-4-5-14(11-21)10-20-8-6-17-12-20/h6,8-9,12,14H,3-5,7,10-11H2,1-2H3
• InChIKey: SPFRKPLCVMHNHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-5-methylpyrimidine
• IUPAC传统名: 4-ethyl-2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-5-methylpyrimidine
• 别名: 4-ethyl-2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-5-methylpyrimidine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0577948
• LogD (pH = 7.4): 2.5306492
• Log P: 2.5991387
• 摩尔折射率: 85.4482 cm^3
• 极化性: 31.694622 Å^3
• 极化表面积: 46.84 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.79
• 极化表面积: 46.84 Å^2