2-cyclopropyl-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)pyrimidine-5-carboxamide

• ChemBase编号: 545303
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(c1cnc(nc1)C1CC1)N(Cc1ccc(cc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1)C1CC1)Cc1ccc(cc1)CC
• InChI: InChI=1S/C20H25N3O2/c1-3-15-4-6-16(7-5-15)14-23(10-11-25-2)20(24)18-12-21-19(22-13-18)17-8-9-17/h4-7,12-13,17H,3,8-11,14H2,1-2H3
• InChIKey: FOOWIZCCZQJLJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-(4-ethylbenzyl)-N-(2-methoxyethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0455806
• LogD (pH = 7.4): 3.0455873
• Log P: 3.0455875
• 摩尔折射率: 98.916 cm^3
• 极化性: 37.347637 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.27
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 8