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

• ChemBase ID: 488750
• Molecular Formular: C16H23N7O2
• Molecular Mass: 345.39952
• Monoisotopic Mass: 345.19132301
• SMILES: n12c(c(C(=O)N3[C@H](C(=O)NC(C)C)C[C@@H](C3)N)cnc1cc(n2)C)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cnc2n(c1N)nc(c2)C
• InChI: InChI=1S/C16H23N7O2/c1-8(2)20-15(24)12-5-10(17)7-22(12)16(25)11-6-19-13-4-9(3)21-23(13)14(11)18/h4,6,8,10,12H,5,7,17-18H2,1-3H3,(H,20,24)/t10-,12-/m0/s1
• InChIKey: AADYZSDNDGKDAB-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-{7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.722825
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.915989
• LogD (pH = 7.4): -2.713607
• Log P: -0.97602564
• Molar Refractivity: 103.4232 cm^3
• Polarizability: 34.9253 Å^3
• Polar Surface Area: 131.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.04
• LOG S: -2.14
• Polar Surface Area: 131.64 Å^2
• Rotatable Bonds: 3