N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 841351
• Molecular Formular: C19H17N5O
• Molecular Mass: 331.37118
• Monoisotopic Mass: 331.14331019
• SMILES: [C@@H]1(NC(=O)c2cnc(nc2)c2ccncc2)[C@H](c2c(C1)cccc2)N
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C19H17N5O/c20-17-15-4-2-1-3-13(15)9-16(17)24-19(25)14-10-22-18(23-11-14)12-5-7-21-8-6-12/h1-8,10-11,16-17H,9,20H2,(H,24,25)/t16-,17-/m0/s1
• InChIKey: AIFQBHKZYAJJGQ-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.220406
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6609284
• LogD (pH = 7.4): -0.079149015
• Log P: 1.2577146
• Molar Refractivity: 105.164 cm^3
• Polarizability: 36.669487 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.76
• LOG S: -2.27
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 3