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

• ChemBase ID: 527295
• Molecular Formular: C19H20N6OS
• Molecular Mass: 380.4667
• Monoisotopic Mass: 380.14193029
• SMILES: c1(C(=O)N[C@@H]2C[C@@H](Nc3nc(c4ncccc4)ccn3)CC2)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C19H20N6OS/c1-12-17(27-11-22-12)18(26)23-13-5-6-14(10-13)24-19-21-9-7-16(25-19)15-4-2-3-8-20-15/h2-4,7-9,11,13-14H,5-6,10H2,1H3,(H,23,26)(H,21,24,25)/t13-,14-/m0/s1
• InChIKey: ILRDMFYMZGOOAR-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.541404
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7842155
• LogD (pH = 7.4): 1.7864553
• Log P: 1.7864841
• Molar Refractivity: 104.4923 cm^3
• Polarizability: 40.199425 Å^3
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.64
• LOG S: -2.52
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 5