N-[(1R,3R)-3-aminocyclopentyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 344274
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C16H19N5O/c17-12-6-7-14(8-12)20-15(22)11-9-18-16(19-10-11)21-13-4-2-1-3-5-13/h1-5,9-10,12,14H,6-8,17H2,(H,20,22)(H,18,19,21)/t12-,14-/m1/s1
• InChIKey: NTEOOCNZTFBEKP-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-2-anilinopyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.770557
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.987711
• LogD (pH = 7.4): -1.4385461
• Log P: 1.0310712
• Molar Refractivity: 84.8262 cm^3
• Polarizability: 32.11239 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.36
• LOG S: -1.68
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 4