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

• ChemBase ID: 599297
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: c1(nc(c2ncccc2)ccn1)N[C@@H]1C[C@@H](NC(=O)CCn2nccc2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccccn1)CCn1cccn1
• InChI: InChI=1S/C20H23N7O/c28-19(8-13-27-12-3-10-23-27)24-15-5-6-16(14-15)25-20-22-11-7-18(26-20)17-4-1-2-9-21-17/h1-4,7,9-12,15-16H,5-6,8,13-14H2,(H,24,28)(H,22,25,26)/t15-,16-/m0/s1
• InChIKey: CJVWBUAYILICND-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.712581
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3467661
• LogD (pH = 7.4): 1.3491248
• Log P: 1.349155
• Molar Refractivity: 117.3395 cm^3
• Polarizability: 41.35078 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.31
• LOG S: -3.53
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 7