N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 445470
• 分子式: C13H17N5O3S
• 平均质量: 323.37078
• 单一同位素质量: 323.10521043
• SMILES: c12nc(nn1c(cc(n2)C)C)C(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)C(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C13H17N5O3S/c1-8-5-9(2)18-13(15-8)16-11(17-18)12(19)14-6-10-3-4-22(20,21)7-10/h5,10H,3-4,6-7H2,1-2H3,(H,14,19)
• InChIKey: NCFULPPYIHWCJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.775915
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.56863075
• LogD (pH = 7.4): -0.5686324
• Log P: -0.56863075
• 摩尔折射率: 92.9303 cm^3
• 极化性: 30.69098 Å^3
• 极化表面积: 106.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.04
• LOG S: -1.98
• 极化表面积: 106.32 Å^2
• 可自由旋转的化学键: 3