(2S,4S)-4-amino-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 603864
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@@H](C2)N)c(n2c(nc1)ccn2)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C16H22N6O2/c1-9(2)20-15(23)13-6-11(17)8-21(13)16(24)12-7-18-14-4-5-19-22(14)10(12)3/h4-5,7,9,11,13H,6,8,17H2,1-3H3,(H,20,23)/t11-,13-/m0/s1
• InChIKey: YUMZQXAQROQQTM-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.840972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7578788
• LogD (pH = 7.4): -2.5557775
• Log P: -0.8181996
• 摩尔折射率: 100.0277 cm^3
• 极化性: 33.772514 Å^3
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.62
• LOG S: -1.54
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 3