4-{4-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-2,5-dimethylpyrimidine

• ChemBase编号: 497406
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: n1nc(cn1CC1CCN(c2nc(ncc2C)C)CC1)C(C)(C)C
• Canonical SMILES: Cc1ncc(c(n1)N1CCC(CC1)Cn1nnc(c1)C(C)(C)C)C
• InChI: InChI=1S/C18H28N6/c1-13-10-19-14(2)20-17(13)23-8-6-15(7-9-23)11-24-12-16(21-22-24)18(3,4)5/h10,12,15H,6-9,11H2,1-5H3
• InChIKey: HJTJTVXBWRQISX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2686574
• LogD (pH = 7.4): 3.933328
• Log P: 3.955258
• 摩尔折射率: 109.0233 cm^3
• 极化性: 36.25898 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.28
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4