N-(2-methanesulfonamidoethyl)-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 696362
• 分子式: C14H17N5O3S
• 平均质量: 335.38148
• 单一同位素质量: 335.10521043
• SMILES: S(=O)(=O)(NCCNC(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCCNS(=O)(=O)C
• InChI: InChI=1S/C14H17N5O3S/c1-23(21,22)18-8-7-15-13(20)11-9-16-14(17-10-11)19-12-5-3-2-4-6-12/h2-6,9-10,18H,7-8H2,1H3,(H,15,20)(H,16,17,19)
• InChIKey: JSQYNWVBLCWIIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonamidoethyl)-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-methanesulfonamidoethyl)-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-{2-[(methylsulfonyl)amino]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.499983
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.24034058
• LogD (pH = 7.4): -0.24036555
• Log P: -0.24033478
• 摩尔折射率: 86.1242 cm^3
• 极化性: 33.019142 Å^3
• 极化表面积: 113.08 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: 3
• Log P: -0.3
• LOG S: -2.7
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 6