5-{[3-cyclopropyl-1-(1,1-dioxo-1λ6-thiolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 385616
• 分子式: C15H19N5O4S
• 平均质量: 365.40746
• 单一同位素质量: 365.11577511
• SMILES: n1(c(nc(n1)C1CC1)Cc1c(=O)[nH]c(=O)[nH]c1C)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1Cc1nc(nn1C1CCS(=O)(=O)C1)C1CC1
• InChI: InChI=1S/C15H19N5O4S/c1-8-11(14(21)18-15(22)16-8)6-12-17-13(9-2-3-9)19-20(12)10-4-5-25(23,24)7-10/h9-10H,2-7H2,1H3,(H2,16,18,21,22)
• InChIKey: NQOKRISCOZINSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-cyclopropyl-1-(1,1-dioxo-1λ^6-thiolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[5-cyclopropyl-2-(1,1-dioxo-1λ^6-thiolan-3-yl)-1,2,4-triazol-3-yl]methyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[3-cyclopropyl-1-(1,1-dioxidotetrahydro-3-thienyl)-1H-1,2,4-triazol-5-yl]methyl}-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.954539
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8045308
• LogD (pH = 7.4): -0.80567336
• Log P: -0.8044737
• 摩尔折射率: 100.919 cm^3
• 极化性: 34.458202 Å^3
• 极化表面积: 123.05 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: 2
• Log P: -1.26
• LOG S: -2.1
• 极化表面积: 130.57 Å^2
• 可自由旋转的化学键: 4