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

• ChemBase编号: 596379
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(ncc(CN2CCC(c3ncncc3)CC2)cn1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCC(CC1)c1ccncn1
• InChI: InChI=1S/C21H23N5O/c1-27-19-4-2-18(3-5-19)21-23-12-16(13-24-21)14-26-10-7-17(8-11-26)20-6-9-22-15-25-20/h2-6,9,12-13,15,17H,7-8,10-11,14H2,1H3
• InChIKey: JBYIHCAZHXCHAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-5-{[4-(pyrimidin-4-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(4-methoxyphenyl)-5-{[4-(pyrimidin-4-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(4-methoxyphenyl)-5-[(4-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): 0.021052625
• LogD (pH = 7.4): 1.8012741
• Log P: 2.539005
• 摩尔折射率: 116.1913 cm^3
• 极化性: 40.90735 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: 1.55
• LOG S: -2.15
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 5