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

• ChemBase ID: 428267
• Molecular Formular: C12H19N5O
• Molecular Mass: 249.31216
• Monoisotopic Mass: 249.15896025
• SMILES: C(=O)(c1cnc(nc1)NCC)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C12H19N5O/c1-2-14-12-15-6-8(7-16-12)11(18)17-10-4-3-9(13)5-10/h6-7,9-10H,2-5,13H2,1H3,(H,17,18)(H,14,15,16)/t9-,10-/m1/s1
• InChIKey: XZJFPSVNAKDFEI-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821554
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5981357
• LogD (pH = 7.4): -3.0489013
• Log P: -0.5792685
• Molar Refractivity: 71.2824 cm^3
• Polarizability: 26.221296 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: -0.81
• LOG S: -1.64
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 4