5-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 631581
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(c2c(OC)cccc2)CC(N(Cc2cnc(nc2)c2ncccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C22H25N5O/c1-17-15-27(20-8-3-4-9-21(20)28-2)12-11-26(17)16-18-13-24-22(25-14-18)19-7-5-6-10-23-19/h3-10,13-14,17H,11-12,15-16H2,1-2H3
• InChIKey: KJTPYHGOLOOKJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]methyl}-2-(2-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7761096
• LogD (pH = 7.4): 3.2919185
• Log P: 3.5214057
• 摩尔折射率: 121.5778 cm^3
• 极化性: 43.04043 Å^3
• 极化表面积: 54.38 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: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.35
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5