5-ethyl-2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]pyrimidine

• ChemBase编号: 415724
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(N2CCN(c3nc(ccc3)C)CC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C16H21N5/c1-3-14-11-17-16(18-12-14)21-9-7-20(8-10-21)15-6-4-5-13(2)19-15/h4-6,11-12H,3,7-10H2,1-2H3
• InChIKey: UBLKPZLOZSEBGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 5-ethyl-2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]pyrimidine
• 别名: 5-ethyl-2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5291995
• LogD (pH = 7.4): 2.835471
• Log P: 3.0409505
• 摩尔折射率: 86.0358 cm^3
• 极化性: 31.520178 Å^3
• 极化表面积: 45.15 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.67
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3