N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 413539
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H20N4O3/c1-12-6-4-7-13(2)17(12)27-20-15(8-5-9-21-20)10-23-18(25)16-11-22-14(3)24-19(16)26/h4-9,11H,10H2,1-3H3,(H,23,25)(H,22,24,26)
• InChIKey: FLJNGPYQFGQQSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-methyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.011709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.123097
• LogD (pH = 7.4): 2.1139982
• Log P: 2.1232808
• 摩尔折射率: 101.2353 cm^3
• 极化性: 38.36288 Å^3
• 极化表面积: 92.68 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: 2
• Log P: 1.09
• LOG S: -2.79
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5