4-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperazin-1-yl}-6-methyl-2-propylpyrimidine

• ChemBase编号: 348125
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(nc(nc(c1)C)CCC)N1CCN(C/C(=C/c2occc2)/C)CC1
• Canonical SMILES: CCCc1nc(C)cc(n1)N1CCN(CC1)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C20H28N4O/c1-4-6-19-21-17(3)14-20(22-19)24-10-8-23(9-11-24)15-16(2)13-18-7-5-12-25-18/h5,7,12-14H,4,6,8-11,15H2,1-3H3/b16-13+
• InChIKey: CPVUBJFTWKEIOX-DTQAZKPQSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperazin-1-yl}-6-methyl-2-propylpyrimidine
• IUPAC传统名: 4-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperazin-1-yl}-6-methyl-2-propylpyrimidine
• 别名: 4-{4-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]piperazin-1-yl}-6-methyl-2-propylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5487015
• LogD (pH = 7.4): 3.983764
• Log P: 4.204345
• 摩尔折射率: 103.5624 cm^3
• 极化性: 38.710583 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.79
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6