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

• ChemBase编号: 598641
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cc(O)n2c(n1)nc(n2)C
• InChI: InChI=1S/C16H24N6O2/c1-4-5-12-7-21(9-14(12)18-11(3)23)8-13-6-15(24)22-16(19-13)17-10(2)20-22/h6,12,14,24H,4-5,7-9H2,1-3H3,(H,18,23)/t12-,14-/m1/s1
• InChIKey: UMIZIDHHLXIHIM-TZMCWYRMSA-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-propylpyrrolidin-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-propylpyrrolidin-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-propylpyrrolidin-3-yl}acetamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.074856535
• LogD (pH = 7.4): 0.80376893
• Log P: 0.8359578
• 摩尔折射率: 101.0626 cm^3
• 极化性: 34.346478 Å^3
• 极化表面积: 95.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.6008897
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: -0.09
• LOG S: -2.86
• 极化表面积: 95.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6