1,3-dimethyl-2,6-dioxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 440477
• 分子式: C13H17N5O3S
• 平均质量: 323.37078
• 单一同位素质量: 323.10521043
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1c(nns1)C(C)C)C
• Canonical SMILES: CC(c1nnsc1CNC(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C13H17N5O3S/c1-7(2)11-9(22-16-15-11)6-14-12(20)8-5-10(19)18(4)13(21)17(8)3/h5,7H,6H2,1-4H3,(H,14,20)
• InChIKey: KGRCECVSJBIYBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.187094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4569627
• LogD (pH = 7.4): 0.45696345
• Log P: 0.45696354
• 摩尔折射率: 82.2745 cm^3
• 极化性: 30.262842 Å^3

Provided by Chembridge

• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.48