(2S,4S)-4-amino-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 389372
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C16H22N6O2/c1-9(2)20-15(23)13-4-11(17)8-21(13)16(24)12-6-19-22-7-10(3)5-18-14(12)22/h5-7,9,11,13H,4,8,17H2,1-3H3,(H,20,23)/t11-,13-/m0/s1
• InChIKey: FJXIZMOXMRDZKT-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.74514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4439836
• LogD (pH = 7.4): -2.2419167
• Log P: -0.50433946
• 摩尔折射率: 99.9192 cm^3
• 极化性: 33.778343 Å^3
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -3.07
• LOG S: -0.3
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 3