(2S,4S)-4-amino-1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 542440
• 分子式: C13H14ClN5O3
• 平均质量: 323.73496
• 单一同位素质量: 323.07851701
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: Cc1cn2nc(c(c2nc1)Cl)C(=O)N1C[C@H](C[C@H]1C(=O)O)N
• InChI: InChI=1S/C13H14ClN5O3/c1-6-3-16-11-9(14)10(17-19(11)4-6)12(20)18-5-7(15)2-8(18)13(21)22/h3-4,7-8H,2,5,15H2,1H3,(H,21,22)/t7-,8-/m0/s1
• InChIKey: RYMYWVVXPHDTIT-YUMQZZPRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-L-proline

理论计算性质

JChem

• Acid pKa: 2.7458162
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9678148
• LogD (pH = 7.4): -1.9714282
• Log P: -1.9674987
• 摩尔折射率: 88.4657 cm^3
• 极化性: 29.637943 Å^3
• 极化表面积: 113.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.67
• LOG S: -1.45
• 极化表面积: 113.82 Å^2
• 可自由旋转的化学键: 2