N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 729899
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(n(ccn1)C)SCCNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCCSc1nccn1C
• InChI: InChI=1S/C17H18N6OS/c1-23-9-7-19-17(23)25-10-8-18-15(24)13-11-20-16(21-12-13)22-14-5-3-2-4-6-14/h2-7,9,11-12H,8,10H2,1H3,(H,18,24)(H,20,21,22)
• InChIKey: VQUXTWKLJJTXLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.755605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0248265
• LogD (pH = 7.4): 2.1995838
• Log P: 2.2024722
• 摩尔折射率: 99.5055 cm^3
• 极化性: 37.036823 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.26
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7