2-cyclopropyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 379803
• 分子式: C16H16FN3O3S
• 平均质量: 349.3799432
• 单一同位素质量: 349.08964061
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)c1cnc(nc1)C1CC1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H16FN3O3S/c17-13-3-5-14(6-4-13)24(22,23)8-7-18-16(21)12-9-19-15(20-10-12)11-1-2-11/h3-6,9-11H,1-2,7-8H2,(H,18,21)
• InChIKey: OGVLTUNVAZXPNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.153762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.195501
• LogD (pH = 7.4): 1.1955072
• Log P: 1.195508
• 摩尔折射率: 86.5334 cm^3
• 极化性: 33.285984 Å^3
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.29
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 6