N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2,5-dimethylpyrimidin-4-amine

• ChemBase编号: 545890
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1c(c(cnc1C)C)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: Cc1ncc(c(n1)NCc1cccnc1Oc1c(C)cccc1C)C
• InChI: InChI=1S/C20H22N4O/c1-13-7-5-8-14(2)18(13)25-20-17(9-6-10-21-20)12-23-19-15(3)11-22-16(4)24-19/h5-11H,12H2,1-4H3,(H,22,23,24)
• InChIKey: BKCQNCJKSYDIKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2,5-dimethylpyrimidin-4-amine
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2,5-dimethylpyrimidin-4-amine
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2,5-dimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.509268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0617394
• LogD (pH = 7.4): 4.7851105
• Log P: 4.811072
• 摩尔折射率: 101.9876 cm^3
• 极化性: 37.602745 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: 3.91
• LOG S: -4.98
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5