N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 859083
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1C[C@@H](c2oc(cc2)C)[C@H](NC(=O)C)C1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C17H20N6O3/c1-10-3-4-15(26-10)13-7-22(8-14(13)20-11(2)24)6-12-5-16(25)23-17(21-12)18-9-19-23/h3-5,9,13-14H,6-8H2,1-2H3,(H,20,24)(H,18,19,21)/t13-,14-/m1/s1
• InChIKey: HRYJJKMGEQJINT-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-({7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[(7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.420308
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8948026
• LogD (pH = 7.4): -0.39462617
• Log P: -0.17391297
• 摩尔折射率: 97.116 cm^3
• 极化性: 35.20876 Å^3
• 极化表面积: 105.29 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: 2
• Log P: 0.53
• LOG S: -2.25
• 极化表面积: 108.53 Å^2
• 可自由旋转的化学键: 4