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

• ChemBase编号: 431115
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)NCC2(c3ccc(cc3)OC)CCCC2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC1(CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H26N4O2/c1-3-21-19-22-12-15(13-23-19)18(25)24-14-20(10-4-5-11-20)16-6-8-17(26-2)9-7-16/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: WGQCHHXOGASCIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.707839
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.656182
• LogD (pH = 7.4): 2.6562707
• Log P: 2.6562722
• 摩尔折射率: 103.6861 cm^3
• 极化性: 38.62913 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.25
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7