4-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 556691
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(c2c(OC)cccc2)CC(N(Cc2nc(ncc2)C(C)C)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C20H28N4O/c1-15(2)20-21-10-9-17(22-20)14-23-11-12-24(13-16(23)3)18-7-5-6-8-19(18)25-4/h5-10,15-16H,11-14H2,1-4H3
• InChIKey: RZPGKMAYDDFONC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}pyrimidine
• 别名: 2-isopropyl-4-{[4-(2-methoxyphenyl)-2-methyl-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): 3.0257745
• LogD (pH = 7.4): 3.8379118
• Log P: 3.869462
• 摩尔折射率: 101.9992 cm^3
• 极化性: 39.08985 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: 2.42
• LOG S: -2.74
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5