2,6-dimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrimidine-4-carboxamide

• ChemBase编号: 681434
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c(C(=O)NCc2c(Oc3c(C)cccc3)nccc2)cc(nc1C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H20N4O2/c1-13-7-4-5-9-18(13)26-20-16(8-6-10-21-20)12-22-19(25)17-11-14(2)23-15(3)24-17/h4-11H,12H2,1-3H3,(H,22,25)
• InChIKey: CBLYBHNZVCWPPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.952719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2293916
• LogD (pH = 7.4): 3.2295685
• Log P: 3.2295709
• 摩尔折射率: 99.5925 cm^3
• 极化性: 37.53797 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: 2.9
• LOG S: -4.22
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5