N-[(2-methoxyphenyl)methyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 794043
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(nc(cc(n1)C)NCc1c(OC)cccc1)c1cnccc1
• Canonical SMILES: COc1ccccc1CNc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C18H18N4O/c1-13-10-17(20-12-14-6-3-4-8-16(14)23-2)22-18(21-13)15-7-5-9-19-11-15/h3-11H,12H2,1-2H3,(H,20,21,22)
• InChIKey: FOCMYZMWIWANDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.900156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5606716
• LogD (pH = 7.4): 3.0653672
• Log P: 3.0777676
• 摩尔折射率: 102.1511 cm^3
• 极化性: 34.77938 Å^3
• 极化表面积: 59.93 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: 3.1
• LOG S: -4.08
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5