4-{[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]amino}pyrimidine-5-carboxylic acid

• ChemBase编号: 509177
• 分子式: C10H13N3O4S
• 平均质量: 271.29292
• 单一同位素质量: 271.06267691
• SMILES: S1(=O)(=O)CC(CNc2c(C(=O)O)cncn2)CC1
• Canonical SMILES: OC(=O)c1cncnc1NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C10H13N3O4S/c14-10(15)8-4-11-6-13-9(8)12-3-7-1-2-18(16,17)5-7/h4,6-7H,1-3,5H2,(H,14,15)(H,11,12,13)
• InChIKey: CMJOLWGHTNPYDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}pyrimidine-5-carboxylic acid
• 别名: 4-{[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5291924
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0669227
• LogD (pH = 7.4): -3.5475783
• Log P: -1.8066682
• 摩尔折射率: 66.434 cm^3
• 极化性: 24.84198 Å^3
• 极化表面积: 109.25 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: 6
• 质子供体: 2
• Log P: 0.77
• LOG S: -1.02
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 4