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

• ChemBase编号: 480281
• 分子式: C14H21N7O2
• 平均质量: 319.36224
• 单一同位素质量: 319.17567295
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cc(O)n2c(n1)nc(n2)C)N
• InChI: InChI=1S/C14H21N7O2/c1-3-16-13(23)11-4-9(15)6-20(11)7-10-5-12(22)21-14(18-10)17-8(2)19-21/h5,9,11,22H,3-4,6-7,15H2,1-2H3,(H,16,23)/t9-,11+/m1/s1
• InChIKey: HKLGSVKMMLHRDY-KOLCDFICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.59137
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.1127436
• LogD (pH = 7.4): -1.5059493
• Log P: -1.2528133
• 摩尔折射率: 95.2978 cm^3
• 极化性: 32.211746 Å^3
• 极化表面积: 121.67 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: -2.03
• LOG S: -1.1
• 极化表面积: 121.67 Å^2
• 可自由旋转的化学键: 4