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

• ChemBase编号: 545957
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(c2cnccc2)CCN(Cc2cnc(nc2)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C21H23N5O/c1-27-20-6-4-18(5-7-20)21-23-13-17(14-24-21)16-25-9-11-26(12-10-25)19-3-2-8-22-15-19/h2-8,13-15H,9-12,16H2,1H3
• InChIKey: GFQOBEHASGJLDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9907216
• LogD (pH = 7.4): 2.5488937
• Log P: 2.723798
• 摩尔折射率: 117.531 cm^3
• 极化性: 41.179577 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: 2.5
• LOG S: -2.96
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5