(2S,4S)-4-amino-1-(2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 845740
• 分子式: C16H23N7O3
• 平均质量: 361.39892
• 单一同位素质量: 361.18623763
• SMILES: n12c(nc(n2)CC(=O)N2[C@H](C(=O)NC(C)C)C[C@@H](C2)N)nc(cc1O)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)Cc1nn2c(n1)nc(cc2O)C
• InChI: InChI=1S/C16H23N7O3/c1-8(2)18-15(26)11-5-10(17)7-22(11)13(24)6-12-20-16-19-9(3)4-14(25)23(16)21-12/h4,8,10-11,25H,5-7,17H2,1-3H3,(H,18,26)/t10-,11-/m0/s1
• InChIKey: WZMGOUOZGQCINN-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.106158
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.4165373
• LogD (pH = 7.4): -1.796597
• Log P: -1.2434942
• 摩尔折射率: 104.2473 cm^3
• 极化性: 35.625904 Å^3
• 极化表面积: 138.74 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: 3
• Log P: -0.72
• LOG S: -2.53
• 极化表面积: 138.74 Å^2
• 可自由旋转的化学键: 4