N4-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-N2,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 409490
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(nc(cc1NCc1c(Oc2c(cccc2C)C)nccc1)C)NC
• Canonical SMILES: CNc1nc(NCc2cccnc2Oc2c(C)cccc2C)cc(n1)C
• InChI: InChI=1S/C20H23N5O/c1-13-7-5-8-14(2)18(13)26-19-16(9-6-10-22-19)12-23-17-11-15(3)24-20(21-4)25-17/h5-11H,12H2,1-4H3,(H2,21,23,24,25)
• InChIKey: DQDNNTGZQCQDAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-N2,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-N2,6-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-N~2~,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.014553
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2030647
• LogD (pH = 7.4): 3.3822923
• Log P: 4.0282936
• 摩尔折射率: 107.0533 cm^3
• 极化性: 38.813885 Å^3
• 极化表面积: 71.96 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: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.04
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6