4-{1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl}-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 544831
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(Cc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CN1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C30H32N4O2/c1-21-7-4-5-9-26(21)27-18-32-30(22-12-14-31-15-13-22)33-29(27)24-8-6-16-34(20-24)19-23-10-11-25(35-2)17-28(23)36-3/h4-5,7,9-15,17-18,24H,6,8,16,19-20H2,1-3H3
• InChIKey: RGVNEPBKBZHMPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl}-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-{1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl}-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(2,4-dimethoxybenzyl)-3-piperidinyl]-5-(2-methylphenyl)-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3340096
• LogD (pH = 7.4): 4.0765705
• Log P: 5.425582
• 摩尔折射率: 153.8567 cm^3
• 极化性: 57.10309 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.78
• LOG S: -5.26
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5