2-ethyl-5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidine

• ChemBase编号: 426780
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: N1(Cc2cnc(nc2)CC)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C19H26N4/c1-3-19-20-12-18(13-21-19)15-23-9-7-22(8-10-23)14-17-6-4-5-16(2)11-17/h4-6,11-13H,3,7-10,14-15H2,1-2H3
• InChIKey: LWTMNGGVNJRTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-ethyl-5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidine
• 别名: 2-ethyl-5-{[4-(3-methylbenzyl)-1-piperazinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6877966
• LogD (pH = 7.4): 2.4660254
• Log P: 3.1886632
• 摩尔折射率: 96.2202 cm^3
• 极化性: 36.90344 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: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.46
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5