2-ethyl-5-{3-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 851695
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1nc(cn1CC1CN(C(=O)c2cnc(nc2)CC)CCC1)c1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(C1)Cn1nnc(c1)c1ccccc1
• InChI: InChI=1S/C21H24N6O/c1-2-20-22-11-18(12-23-20)21(28)26-10-6-7-16(13-26)14-27-15-19(24-25-27)17-8-4-3-5-9-17/h3-5,8-9,11-12,15-16H,2,6-7,10,13-14H2,1H3
• InChIKey: XJVHLHYNWKUHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{3-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{3-[(4-phenyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-ethyl-5-({3-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6375866
• LogD (pH = 7.4): 2.6375995
• Log P: 2.6375997
• 摩尔折射率: 119.1102 cm^3
• 极化性: 41.780025 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.76
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 7