4-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)benzamide

• ChemBase编号: 532947
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c12c(c(nc(n1)C)C)CC(O2)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: Cc1nc2OC(Cc2c(n1)C)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C16H17N3O2/c1-9-14-8-13(21-16(14)19-10(2)18-9)7-11-3-5-12(6-4-11)15(17)20/h3-6,13H,7-8H2,1-2H3,(H2,17,20)
• InChIKey: PZBRQEKIFCAJTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)benzamide
• IUPAC传统名: 4-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)benzamide
• 别名: 4-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.684187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0231085
• LogD (pH = 7.4): 2.05572
• Log P: 2.0561523
• 摩尔折射率: 80.1407 cm^3
• 极化性: 29.820374 Å^3
• 极化表面积: 78.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.74
• 极化表面积: 78.1 Å^2
• 可自由旋转的化学键: 3