2-{1-cyclohexyl-5-[(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 715642
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n(nc(n1)CC(=O)N)C1CCCCC1)Cn1c(=O)nc(cc1C)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cn1c(C)cc(nc1=O)C)C1CCCCC1
• InChI: InChI=1S/C17H24N6O2/c1-11-8-12(2)22(17(25)19-11)10-16-20-15(9-14(18)24)21-23(16)13-6-4-3-5-7-13/h8,13H,3-7,9-10H2,1-2H3,(H2,18,24)
• InChIKey: NKXHWQLXQMRAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-5-[(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-cyclohexyl-5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-cyclohexyl-5-[(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.749731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1993425
• LogD (pH = 7.4): 1.1994529
• Log P: 1.1994543
• 摩尔折射率: 106.0931 cm^3
• 极化性: 35.28885 Å^3
• 极化表面积: 106.47 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: 1
• Log P: 0.07
• LOG S: -3.08
• 极化表面积: 108.69 Å^2
• 可自由旋转的化学键: 5