N-methyl-2-(phenylamino)-N-[1-(1,3-thiazol-5-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 824963
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: C(=O)(N(C(c1scnc1)C)C)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)Nc1ccccc1)C(c1cncs1)C
• InChI: InChI=1S/C17H17N5OS/c1-12(15-10-18-11-24-15)22(2)16(23)13-8-19-17(20-9-13)21-14-6-4-3-5-7-14/h3-12H,1-2H3,(H,19,20,21)
• InChIKey: LBBLLJXZABGSOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(phenylamino)-N-[1-(1,3-thiazol-5-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2-(phenylamino)-N-[1-(1,3-thiazol-5-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-anilino-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.808605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3986483
• LogD (pH = 7.4): 2.3987174
• Log P: 2.39872
• 摩尔折射率: 94.0502 cm^3
• 极化性: 35.01756 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.08
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5