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

• ChemBase编号: 788712
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(c2ncccc2C)CCN(Cc2cnc(c3c(OC)cccc3)nc2)CC1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C22H25N5O/c1-17-6-5-9-23-22(17)27-12-10-26(11-13-27)16-18-14-24-21(25-15-18)19-7-3-4-8-20(19)28-2/h3-9,14-15H,10-13,16H2,1-2H3
• InChIKey: AXCSEGFBMUUXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-5-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(2-methoxyphenyl)-5-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-(2-methoxyphenyl)-5-{[4-(3-methyl-2-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): 1.9711087
• LogD (pH = 7.4): 3.6933706
• Log P: 3.84998
• 摩尔折射率: 122.8857 cm^3
• 极化性: 42.953056 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: 2.67
• LOG S: -3.21
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5