2-amino-N-[(1R,3R)-3-aminocyclopentyl]-4-phenylpyrimidine-5-carboxamide

• ChemBase ID: 541442
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c1(C(=O)N[C@H]2C[C@H](N)CC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C16H19N5O/c17-11-6-7-12(8-11)20-15(22)13-9-19-16(18)21-14(13)10-4-2-1-3-5-10/h1-5,9,11-12H,6-8,17H2,(H,20,22)(H2,18,19,21)/t11-,12-/m1/s1
• InChIKey: HEHBQSQRZNHTJA-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(1R,3R)-3-aminocyclopentyl]-4-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-[(1R,3R)-3-aminocyclopentyl]-4-phenylpyrimidine-5-carboxamide
• Synonyms: 2-amino-N-[(1R*,3R*)-3-aminocyclopentyl]-4-phenylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.634212
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2247388
• LogD (pH = 7.4): -1.6743577
• Log P: 0.7952951
• Molar Refractivity: 85.8046 cm^3
• Polarizability: 33.474987 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.37
• LOG S: -1.69
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 3