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

• ChemBase编号: 412983
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(c2c(C)cccc2)CC(N(Cc2cnc(nc2)COC)CC1)C
• Canonical SMILES: COCc1ncc(cn1)CN1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C19H26N4O/c1-15-6-4-5-7-18(15)23-9-8-22(16(2)12-23)13-17-10-20-19(14-24-3)21-11-17/h4-7,10-11,16H,8-9,12-14H2,1-3H3
• InChIKey: XXQCZDQZKALMQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.379327
• LogD (pH = 7.4): 2.8129685
• Log P: 2.9910412
• 摩尔折射率: 98.3514 cm^3
• 极化性: 37.25797 Å^3
• 极化表面积: 41.49 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: 1.83
• LOG S: -2.13
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5