2-(2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamido)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 395302
• 分子式: C18H20N6O3S
• 平均质量: 400.4548
• 单一同位素质量: 400.13175953
• SMILES: n12c(nc(n2)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)NC)nc(cc1O)C
• Canonical SMILES: CNC(=O)c1c(NC(=O)Cc2nn3c(n2)nc(cc3O)C)sc2c1CCCC2
• InChI: InChI=1S/C18H20N6O3S/c1-9-7-14(26)24-18(20-9)21-12(23-24)8-13(25)22-17-15(16(27)19-2)10-5-3-4-6-11(10)28-17/h7,26H,3-6,8H2,1-2H3,(H,19,27)(H,22,25)
• InChIKey: DZGAECFJGQONPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamido)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-(2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamido)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-{[(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino}-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.144152
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.0654395
• LogD (pH = 7.4): 2.9965835
• Log P: 3.066396
• 摩尔折射率: 116.3375 cm^3
• 极化性: 38.334137 Å^3
• 极化表面积: 121.51 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: 3
• Log P: 2.26
• LOG S: -4.05
• 极化表面积: 121.51 Å^2
• 可自由旋转的化学键: 4