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

• ChemBase编号: 682695
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(CC(N(Cc2cnc(nc2)CCOC)CC1)C)c1ccc(cc1)C
• Canonical SMILES: COCCc1ncc(cn1)CN1CCN(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C20H28N4O/c1-16-4-6-19(7-5-16)24-10-9-23(17(2)14-24)15-18-12-21-20(22-13-18)8-11-25-3/h4-7,12-13,17H,8-11,14-15H2,1-3H3
• InChIKey: CTDXRUWQQZNWOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4187083
• LogD (pH = 7.4): 2.944684
• Log P: 3.1818216
• 摩尔折射率: 103.0508 cm^3
• 极化性: 39.025505 Å^3
• 极化表面积: 41.49 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: 1.99
• LOG S: -2.37
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6