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

• ChemBase编号: 863887
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c2c(OC)cccc2)ncc(CN2CC(c3ncncc3)CCC2)cn1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C21H23N5O/c1-27-20-7-3-2-6-18(20)21-23-11-16(12-24-21)13-26-10-4-5-17(14-26)19-8-9-22-15-25-19/h2-3,6-9,11-12,15,17H,4-5,10,13-14H2,1H3
• InChIKey: GNNQZCZBMGBGIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-5-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(2-methoxyphenyl)-5-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(2-methoxyphenyl)-5-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.09672187
• LogD (pH = 7.4): 1.8835983
• Log P: 2.6849446
• 摩尔折射率: 116.0373 cm^3
• 极化性: 40.91392 Å^3
• 极化表面积: 64.03 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: 6
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.13
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 5