2-(2-{[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 641034
• 分子式: C15H16N4O4S
• 平均质量: 348.37694
• 单一同位素质量: 348.08922601
• SMILES: S1(=O)(=O)CC(CNc2nc(c3cc(C(=O)O)ccn3)ccn2)CC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H16N4O4S/c20-14(21)11-1-4-16-13(7-11)12-2-5-17-15(19-12)18-8-10-3-6-24(22,23)9-10/h1-2,4-5,7,10H,3,6,8-9H2,(H,20,21)(H,17,18,19)
• InChIKey: OKLQNCZFNABRMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6767883
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.9496956
• LogD (pH = 7.4): -3.3892138
• Log P: -0.40264434
• 摩尔折射率: 88.3018 cm^3
• 极化性: 34.771236 Å^3
• 极化表面积: 122.14 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: 7
• 质子供体: 2
• Log P: -0.34
• LOG S: -1.45
• 极化表面积: 122.14 Å^2
• 可自由旋转的化学键: 5