N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 429971
• 分子式: C12H15N3O3S
• 平均质量: 281.3308
• 单一同位素质量: 281.08341236
• SMILES: S1(=O)(=O)CC(NC(=O)c2c(ncnc2)CCC)C=C1
• Canonical SMILES: CCCc1ncncc1C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H15N3O3S/c1-2-3-11-10(6-13-8-14-11)12(16)15-9-4-5-19(17,18)7-9/h4-6,8-9H,2-3,7H2,1H3,(H,15,16)
• InChIKey: MKCFSBKUPRRQJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-propylpyrimidine-5-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.296896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5032415
• LogD (pH = 7.4): -0.5032258
• Log P: -0.50322515
• 摩尔折射率: 70.9779 cm^3
• 极化性: 27.472721 Å^3
• 极化表面积: 89.02 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: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.2
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 4