N-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 394022
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N(Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1)c1cccnc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H19FN4O2/c1-27-10-9-25(14-15-4-6-18(21)7-5-15)20(26)17-12-23-19(24-13-17)16-3-2-8-22-11-16/h2-8,11-13H,9-10,14H2,1H3
• InChIKey: XHAQUHGFPJPYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(2-methoxyethyl)-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1585734
• LogD (pH = 7.4): 2.1667814
• Log P: 2.1668873
• 摩尔折射率: 110.7208 cm^3
• 极化性: 38.072365 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.99
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7