2-(ethylamino)-N-{[1-(4-fluorophenyl)cyclopentyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 746801
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(C(=O)NCC2(c3ccc(cc3)F)CCCC2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC1(CCCC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O/c1-2-21-18-22-11-14(12-23-18)17(25)24-13-19(9-3-4-10-19)15-5-7-16(20)8-6-15/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: XMUVXJVGJURAGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{[1-(4-fluorophenyl)cyclopentyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{[1-(4-fluorophenyl)cyclopentyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.707839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9565554
• LogD (pH = 7.4): 2.956644
• Log P: 2.9566453
• 摩尔折射率: 97.4393 cm^3
• 极化性: 35.78131 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 3.02
• LOG S: -4.28
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6