N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 319317
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCN(C(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C21H22N4O2/c1-15-6-7-19(16(2)11-15)27-10-9-25(3)21(26)18-13-23-20(24-14-18)17-5-4-8-22-12-17/h4-8,11-14H,9-10H2,1-3H3
• InChIKey: TXEJJQCGYABIJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0030832
• LogD (pH = 7.4): 3.011293
• Log P: 3.0113988
• 摩尔折射率: 115.4829 cm^3
• 极化性: 40.083008 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.98
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6