2-(phenylamino)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 623386
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H21N5O3S/c23-16(18-8-11-26(24,25)22-9-4-5-10-22)14-12-19-17(20-13-14)21-15-6-2-1-3-7-15/h1-3,6-7,12-13H,4-5,8-11H2,(H,18,23)(H,19,20,21)
• InChIKey: LKGRBASIZVSMOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylamino)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(phenylamino)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.754329
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5413225
• LogD (pH = 7.4): 0.54132605
• Log P: 0.54132795
• 摩尔折射率: 98.6857 cm^3
• 极化性: 37.796425 Å^3
• 极化表面积: 104.29 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: 2
• Log P: 0.92
• LOG S: -2.72
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6