N-[(1S,3S)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclopentyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 342421
• Molecular Formular: C19H22N8O
• Molecular Mass: 378.43098
• Monoisotopic Mass: 378.19165736
• SMILES: c1(nc(c2cnccc2)ccn1)N[C@@H]1C[C@@H](NC(=O)CCn2ncnc2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1cccnc1)CCn1cncn1
• InChI: InChI=1S/C19H22N8O/c28-18(6-9-27-13-21-12-23-27)24-15-3-4-16(10-15)25-19-22-8-5-17(26-19)14-2-1-7-20-11-14/h1-2,5,7-8,11-13,15-16H,3-4,6,9-10H2,(H,24,28)(H,22,25,26)/t15-,16-/m0/s1
• InChIKey: REPIVKQHIZNPIG-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3S)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclopentyl]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-[(1S,3S)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclopentyl]-3-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-((1S*,3S*)-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}cyclopentyl)-3-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.711233
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.2500756
• LogD (pH = 7.4): 0.27643937
• Log P: 0.276785
• Molar Refractivity: 116.8856 cm^3
• Polarizability: 40.46817 Å^3
• Polar Surface Area: 110.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.67
• LOG S: -2.7
• Polar Surface Area: 110.51 Å^2
• Rotatable Bonds: 7