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

• ChemBase编号: 714054
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n12c(nc(n2)C)nc(cc1O)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(n1)nc(n2)C
• InChI: InChI=1S/C18H22N6O3/c1-10-4-5-16(27-10)14-8-23(9-15(14)20-12(3)25)7-13-6-17(26)24-18(21-13)19-11(2)22-24/h4-6,14-15,26H,7-9H2,1-3H3,(H,20,25)/t14-,15-/m1/s1
• InChIKey: CCMACDCQQHKEFR-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.600328
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3927004
• LogD (pH = 7.4): 0.37525886
• Log P: 0.42546627
• 摩尔折射率: 109.2894 cm^3
• 极化性: 37.07814 Å^3
• 极化表面积: 108.79 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: 7
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.2
• 极化表面积: 108.79 Å^2
• 可自由旋转的化学键: 4