N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 583735
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: [C@H]1(NC(=O)c2cnc(nc2)NCC)[C@H](NC(=O)C)Cc2c1cccc2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2
• InChI: InChI=1S/C18H21N5O2/c1-3-19-18-20-9-13(10-21-18)17(25)23-16-14-7-5-4-6-12(14)8-15(16)22-11(2)24/h4-7,9-10,15-16H,3,8H2,1-2H3,(H,22,24)(H,23,25)(H,19,20,21)/t15-,16-/m1/s1
• InChIKey: YFJSDTSTIQXINC-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-2-(ethylamino)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.365815
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.53809327
• LogD (pH = 7.4): 0.5381813
• Log P: 0.5381825
• Molar Refractivity: 96.242 cm^3
• Polarizability: 35.492043 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.02
• LOG S: -2.55
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 5