3-methyl-N-[(1S,3S)-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}cyclopentyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 384300
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1([nH]nc(c1)C)C(=O)N[C@@H]1C[C@@H](Nc2nc(c3ncccc3)ccn2)CC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C19H21N7O/c1-12-10-17(26-25-12)18(27)22-13-5-6-14(11-13)23-19-21-9-7-16(24-19)15-4-2-3-8-20-15/h2-4,7-10,13-14H,5-6,11H2,1H3,(H,22,27)(H,25,26)(H,21,23,24)/t13-,14-/m0/s1
• InChIKey: FFVKBNDQBCNXIC-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[(1S,3S)-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}cyclopentyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-methyl-N-[(1S,3S)-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}cyclopentyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-methyl-N-((1S*,3S*)-3-{[4-(2-pyridinyl)-2-pyrimidinyl]amino}cyclopentyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.873287
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2169951
• LogD (pH = 7.4): 1.2179841
• Log P: 1.219437
• Molar Refractivity: 103.0647 cm^3
• Polarizability: 39.22065 Å^3
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.01
• LOG S: -3.15
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 5