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

• ChemBase编号: 428260
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(Cc2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)c1nc(ncc1c1cccc(c1)C)c1ccncc1)OC
• InChI: InChI=1S/C30H32N4O2/c1-21-5-4-6-24(17-21)27-19-32-30(23-9-13-31-14-10-23)33-29(27)22-11-15-34(16-12-22)20-25-18-26(35-2)7-8-28(25)36-3/h4-10,13-14,17-19,22H,11-12,15-16,20H2,1-3H3
• InChIKey: GPXNEALVPSRDBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl}-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl}-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(2,5-dimethoxybenzyl)-4-piperidinyl]-5-(3-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): 2.4746494
• LogD (pH = 7.4): 4.266748
• Log P: 5.279642
• 摩尔折射率: 154.0107 cm^3
• 极化性: 57.102512 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: 4.93
• LOG S: -5.63
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5