2-ethyl-4-methyl-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyrimidine

• ChemBase编号: 753255
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: c1(nc(nc(c1)C)CC)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CCc1nc(cc(n1)C)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H26N4/c1-3-19-21-17(2)16-20(22-19)24-14-12-23(13-15-24)11-7-10-18-8-5-4-6-9-18/h4-10,16H,3,11-15H2,1-2H3/b10-7+
• InChIKey: DYVSVBZEMLHALD-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2-ethyl-4-methyl-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyrimidine
• 别名: 2-ethyl-4-methyl-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5722486
• LogD (pH = 7.4): 4.191325
• Log P: 4.4938226
• 摩尔折射率: 102.2885 cm^3
• 极化性: 38.191116 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.57
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5