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

• ChemBase编号: 454527
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: c12n(c(cc(n1)C(=O)N(C1CS(=O)(=O)CC1)CC)C(C)C)ncn2
• Canonical SMILES: CCN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H21N5O3S/c1-4-19(11-5-6-24(22,23)8-11)14(21)12-7-13(10(2)3)20-15(18-12)16-9-17-20/h7,9-11H,4-6,8H2,1-3H3
• InChIKey: RFQVGYKDMXYPGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.12034284
• LogD (pH = 7.4): 0.12034345
• Log P: 0.120343454
• 摩尔折射率: 101.5496 cm^3
• 极化性: 34.407986 Å^3
• 极化表面积: 97.53 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: 6
• 质子供体: 0
• Log P: -1.3
• LOG S: -1.96
• 极化表面积: 97.53 Å^2
• 可自由旋转的化学键: 4