2-tert-butyl-4-hydroxy-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 692486
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(c(C(=O)NC(c2ccc(n3ncnc3)cc2)C)cnc1C(C)(C)C)O
• Canonical SMILES: CC(c1ccc(cc1)n1cncn1)NC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C19H22N6O2/c1-12(13-5-7-14(8-6-13)25-11-20-10-22-25)23-16(26)15-9-21-18(19(2,3)4)24-17(15)27/h5-12H,1-4H3,(H,23,26)(H,21,24,27)
• InChIKey: JYRCTMGOEVSSES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.885798
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7151039
• LogD (pH = 7.4): 3.7150676
• Log P: 3.7152069
• 摩尔折射率: 103.8858 cm^3
• 极化性: 38.748325 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.74
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5