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

• ChemBase编号: 862489
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)NCC2(c3ccc(cc3)OC)CCCC2)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC1(CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H25N3O2/c1-3-18-21-12-15(13-22-18)19(24)23-14-20(10-4-5-11-20)16-6-8-17(25-2)9-7-16/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,23,24)
• InChIKey: OPASGNPQYRYNEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.190828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.206094
• LogD (pH = 7.4): 3.2061057
• Log P: 3.2061064
• 摩尔折射率: 98.049 cm^3
• 极化性: 37.41061 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.37
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6