N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanamide

• ChemBase编号: 420350
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NCc1cc3c(nsn3)cc1)C)ncn2
• Canonical SMILES: O=C(CCc1c(C)nc2n(c1C)ncn2)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H17N7OS/c1-10-13(11(2)24-17(21-10)19-9-20-24)4-6-16(25)18-8-12-3-5-14-15(7-12)23-26-22-14/h3,5,7,9H,4,6,8H2,1-2H3,(H,18,25)
• InChIKey: QAUVVFXDKMOJLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.597913
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9106351
• LogD (pH = 7.4): 1.9106367
• Log P: 1.9106367
• 摩尔折射率: 111.0686 cm^3
• 极化性: 37.69428 Å^3
• 极化表面积: 97.96 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: 0.65
• LOG S: -3.54
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 5