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

• ChemBase ID: 544961
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: c1(nc(c2ncccc2)ccn1)N[C@@H]1C[C@@H](NC(=O)c2nnccc2)CC1
• Canonical SMILES: O=C(c1cccnn1)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C19H19N7O/c27-18(17-5-3-10-22-26-17)23-13-6-7-14(12-13)24-19-21-11-8-16(25-19)15-4-1-2-9-20-15/h1-5,8-11,13-14H,6-7,12H2,(H,23,27)(H,21,24,25)/t13-,14-/m0/s1
• InChIKey: RFUHAYALJSPDDS-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.677267
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.050034
• LogD (pH = 7.4): 1.052261
• Log P: 1.0522897
• Molar Refractivity: 102.2427 cm^3
• Polarizability: 38.866806 Å^3
• Polar Surface Area: 105.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.09
• LOG S: -3.07
• Polar Surface Area: 105.58 Å^2
• Rotatable Bonds: 5