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

• ChemBase ID: 380076
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: c1(nn(cc1)CC)C(=O)N[C@@H]1C[C@@H](Nc2nc(c3ccncc3)ccn2)CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C20H23N7O/c1-2-27-12-8-18(26-27)19(28)23-15-3-4-16(13-15)24-20-22-11-7-17(25-20)14-5-9-21-10-6-14/h5-12,15-16H,2-4,13H2,1H3,(H,23,28)(H,22,24,25)/t15-,16-/m0/s1
• InChIKey: NNJZJSWVMOPVEY-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224524
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.626051
• LogD (pH = 7.4): 1.6482601
• Log P: 1.6485498
• Molar Refractivity: 118.5603 cm^3
• Polarizability: 41.056114 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.2
• LOG S: -3.43
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6