2-(phenylamino)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 615395
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(c(snn1)CNC(=O)c1cnc(nc1)Nc1ccccc1)C(C)C
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H18N6OS/c1-11(2)15-14(25-23-22-15)10-18-16(24)12-8-19-17(20-9-12)21-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H,18,24)(H,19,20,21)
• InChIKey: HLCHEKADYGCDSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylamino)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.693781
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0633
• LogD (pH = 7.4): 3.063304
• Log P: 3.063306
• 摩尔折射率: 97.6172 cm^3
• 极化性: 35.94868 Å^3
• 极化表面积: 92.69 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: 2.56
• LOG S: -3.97
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 6