2-ethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 321045
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(c(c2c(o1)cccc2)C)CNC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C17H17N3O2/c1-3-16-18-8-12(9-19-16)17(21)20-10-15-11(2)13-6-4-5-7-14(13)22-15/h4-9H,3,10H2,1-2H3,(H,20,21)
• InChIKey: UTDJFFOBLNULGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.984613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.593481
• LogD (pH = 7.4): 2.5934923
• Log P: 2.5934935
• 摩尔折射率: 84.3211 cm^3
• 极化性: 32.552273 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.63
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4