N-cyclohexyl-2-(ethylamino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 546630
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: C(=O)(N(Cc1ccc(F)cc1)C1CCCCC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(C1CCCCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O/c1-2-22-20-23-12-16(13-24-20)19(26)25(18-6-4-3-5-7-18)14-15-8-10-17(21)11-9-15/h8-13,18H,2-7,14H2,1H3,(H,22,23,24)
• InChIKey: RFNQFFVPNUDPSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(ethylamino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclohexyl-2-(ethylamino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
• 别名: N-cyclohexyl-2-(ethylamino)-N-(4-fluorobenzyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.315216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.522459
• LogD (pH = 7.4): 3.5225444
• Log P: 3.5225456
• 摩尔折射率: 102.3257 cm^3
• 极化性: 37.616463 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.23
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6