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

• ChemBase编号: 473613
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)NCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCNC(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C19H17FN4O2/c1-13-17(12-23-18(24-13)14-3-2-8-21-11-14)19(25)22-9-10-26-16-6-4-15(20)5-7-16/h2-8,11-12H,9-10H2,1H3,(H,22,25)
• InChIKey: RLSXBCJVTYQPPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.457806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1155798
• LogD (pH = 7.4): 2.1237905
• Log P: 2.1238966
• 摩尔折射率: 105.3117 cm^3
• 极化性: 36.14774 Å^3
• 极化表面积: 77.0 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: 1
• Log P: 2.39
• LOG S: -3.81
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6