N-(2-hydroxyethyl)-2-(phenylamino)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 820771
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(Cc1nccs1)CCO
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1)Nc1ccccc1)Cc1nccs1
• InChI: InChI=1S/C17H17N5O2S/c23-8-7-22(12-15-18-6-9-25-15)16(24)13-10-19-17(20-11-13)21-14-4-2-1-3-5-14/h1-6,9-11,23H,7-8,12H2,(H,19,20,21)
• InChIKey: SXHUSIYWVNGGLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-(phenylamino)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-(phenylamino)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.805057
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2325714
• LogD (pH = 7.4): 1.2327658
• Log P: 1.23277
• 摩尔折射率: 95.4666 cm^3
• 极化性: 35.668167 Å^3
• 极化表面积: 91.24 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: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.51
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 7