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

• ChemBase编号: 332115
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)c2c(ncnc2)C)cccn1
• Canonical SMILES: O=C(c1cncnc1C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H20N4O2/c1-13-6-4-7-14(2)18(13)26-20-16(8-5-9-22-20)10-23-19(25)17-11-21-12-24-15(17)3/h4-9,11-12H,10H2,1-3H3,(H,23,25)
• InChIKey: JECLMHFPMQGIPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.087875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8837225
• LogD (pH = 7.4): 2.8838084
• Log P: 2.8838103
• 摩尔折射率: 100.3813 cm^3
• 极化性: 37.535053 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.86
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5