N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 820568
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: C(=O)(N(Cc1c(F)cccc1)CCOC)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1)Nc1ccccc1)Cc1ccccc1F
• InChI: InChI=1S/C21H21FN4O2/c1-28-12-11-26(15-16-7-5-6-10-19(16)22)20(27)17-13-23-21(24-14-17)25-18-8-3-2-4-9-18/h2-10,13-14H,11-12,15H2,1H3,(H,23,24,25)
• InChIKey: RIHMQJLTJCDAEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(2-fluorobenzyl)-N-(2-methoxyethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.807366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.286634
• LogD (pH = 7.4): 3.2866375
• Log P: 3.2866392
• 摩尔折射率: 105.8988 cm^3
• 极化性: 39.42611 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.67
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8