N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 379457
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N(Cc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CN(c1cc(nc(n1)C)C1CCCNC1)C
• InChI: InChI=1S/C19H26N4O/c1-14-21-18(16-5-4-10-20-12-16)11-19(22-14)23(2)13-15-6-8-17(24-3)9-7-15/h6-9,11,16,20H,4-5,10,12-13H2,1-3H3
• InChIKey: JCUAKGJBLFRBJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-(4-methoxybenzyl)-N,2-dimethyl-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15113792
• LogD (pH = 7.4): 1.0089589
• Log P: 3.276156
• 摩尔折射率: 98.0337 cm^3
• 极化性: 37.15956 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.13
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5