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

• ChemBase编号: 660766
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: n1c(c[nH]c1)CN1CCC(c2ncncc2C)CC1
• Canonical SMILES: Cc1cncnc1C1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C14H19N5/c1-11-6-15-10-18-14(11)12-2-4-19(5-3-12)8-13-7-16-9-17-13/h6-7,9-10,12H,2-5,8H2,1H3,(H,16,17)
• InChIKey: RTFZBPRHYOZQTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8700319
• LogD (pH = 7.4): 0.569353
• Log P: 0.86862785
• 摩尔折射率: 75.1265 cm^3
• 极化性: 28.47715 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.63
• LOG S: -0.84
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3