5-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-ethylpyrimidine

• ChemBase编号: 517241
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1nc(cn1CC1CN(C(=O)c2cnc(nc2)CC)CCC1)C(C)(C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(C1)Cn1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C19H28N6O/c1-5-17-20-9-15(10-21-17)18(26)24-8-6-7-14(11-24)12-25-13-16(22-23-25)19(2,3)4/h9-10,13-14H,5-8,11-12H2,1-4H3
• InChIKey: NTOJEUMYWVLLFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.56979
• LogD (pH = 7.4): 2.5698054
• Log P: 2.5698056
• 摩尔折射率: 112.6399 cm^3
• 极化性: 38.130035 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: 1.63
• LOG S: -3.19
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 10