4-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl}-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 401192
• 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(OC)cccc2OC)CC1
• Canonical SMILES: COc1cccc(c1CN1CCC(CC1)c1nc(ncc1c1cccc(c1)C)c1ccncc1)OC
• InChI: InChI=1S/C30H32N4O2/c1-21-6-4-7-24(18-21)25-19-32-30(23-10-14-31-15-11-23)33-29(25)22-12-16-34(17-13-22)20-26-27(35-2)8-5-9-28(26)36-3/h4-11,14-15,18-19,22H,12-13,16-17,20H2,1-3H3
• InChIKey: OPURRZMBYPHGIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl}-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl}-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(2,6-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): 2.581336
• LogD (pH = 7.4): 4.3756166
• Log P: 5.279642
• 摩尔折射率: 154.0107 cm^3
• 极化性: 57.103714 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: -5.79
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5