2-ethyl-N-[furan-2-yl(phenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 555912
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: N(C(=O)c1cnc(nc1)CC)C(c1occc1)c1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C18H17N3O2/c1-2-16-19-11-14(12-20-16)18(22)21-17(15-9-6-10-23-15)13-7-4-3-5-8-13/h3-12,17H,2H2,1H3,(H,21,22)
• InChIKey: AUOATZGBLQRYMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[furan-2-yl(phenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[furan-2-yl(phenyl)methyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[2-furyl(phenyl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.03984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.784928
• LogD (pH = 7.4): 2.7849395
• Log P: 2.7849405
• 摩尔折射率: 87.235 cm^3
• 极化性: 32.869026 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.87
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5