2-(2,4-dioxo-1,3-diazinan-1-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}benzamide

• ChemBase编号: 591381
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: C1(=O)N(c2c(C(=O)NCc3c(nns3)C(C)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H19N5O3S/c1-10(2)15-13(26-21-20-15)9-18-16(24)11-5-3-4-6-12(11)22-8-7-14(23)19-17(22)25/h3-6,10H,7-9H2,1-2H3,(H,18,24)(H,19,23,25)
• InChIKey: REAGNHVGQHGDLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}benzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]benzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.123517
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5632838
• LogD (pH = 7.4): 1.5632044
• Log P: 1.5632856
• 摩尔折射率: 96.8825 cm^3
• 极化性: 36.12805 Å^3
• 极化表面积: 104.29 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: 2
• Log P: 0.77
• LOG S: -2.58
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5