N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 374725
• Molecular Formular: C17H17N5S
• Molecular Mass: 323.41538
• Monoisotopic Mass: 323.12046657
• SMILES: n1c(sc2c1CCC2)CCNc1nc(c2ncccc2)ccn1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C17H17N5S/c1-2-9-18-12(4-1)13-7-10-19-17(22-13)20-11-8-16-21-14-5-3-6-15(14)23-16/h1-2,4,7,9-10H,3,5-6,8,11H2,(H,19,20,22)
• InChIKey: CPFWIRZKWGVTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3309965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.102659
• LogD (pH = 7.4): 3.1099458
• Log P: 3.1100392
• Molar Refractivity: 91.3403 cm^3
• Polarizability: 35.335938 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -4.7
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 5