3-(piperidine-1-carbonyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 516584
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c1(c(C(=O)NCc2c(nns2)C(C)C)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCCCC1)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H22N6O2S/c1-11(2)13-12(26-22-21-13)10-20-16(24)14-15(19-7-6-18-14)17(25)23-8-4-3-5-9-23/h6-7,11H,3-5,8-10H2,1-2H3,(H,20,24)
• InChIKey: PBSWJCPLPKCOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidine-1-carbonyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(piperidin-1-ylcarbonyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.212196
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3528175
• LogD (pH = 7.4): 1.3527597
• Log P: 1.352819
• 摩尔折射率: 98.4767 cm^3
• 极化性: 36.618717 Å^3
• 极化表面积: 100.97 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: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.79
• 极化表面积: 100.97 Å^2
• 可自由旋转的化学键: 5