N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2,5-dimethylpyrimidin-4-amine

• ChemBase编号: 569053
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(c(cnc1C)C)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNc1nc(C)ncc1C
• InChI: InChI=1S/C19H20N4O2/c1-13-11-21-14(2)23-18(13)22-12-15-7-6-10-20-19(15)25-17-9-5-4-8-16(17)24-3/h4-11H,12H2,1-3H3,(H,21,22,23)
• InChIKey: NNUIPUALJXAURR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2,5-dimethylpyrimidin-4-amine
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2,5-dimethylpyrimidin-4-amine
• 别名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2,5-dimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.509268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8667035
• LogD (pH = 7.4): 3.5894215
• Log P: 3.615374
• 摩尔折射率: 98.3684 cm^3
• 极化性: 36.58658 Å^3
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.1
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 6