2-{2-[(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase ID: 854643
• Molecular Formular: C18H17N5O2S
• Molecular Mass: 367.42488
• Monoisotopic Mass: 367.11029581
• SMILES: n1c(sc2c1CCC2)CCNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C18H17N5O2S/c24-17(25)11-4-7-19-14(10-11)12-5-8-20-18(23-12)21-9-6-16-22-13-2-1-3-15(13)26-16/h4-5,7-8,10H,1-3,6,9H2,(H,24,25)(H,20,21,23)
• InChIKey: BHTMGDSSZYHKRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-{2-[(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• Synonyms: 2-(2-{[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9316547
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.86211824
• LogD (pH = 7.4): -0.57695377
• Log P: 2.0513077
• Molar Refractivity: 98.5965 cm^3
• Polarizability: 37.689583 Å^3
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.94
• LOG S: -4.39
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 6