3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)propanamide

• ChemBase ID: 482153
• Molecular Formular: C17H24N6OS
• Molecular Mass: 360.47706
• Monoisotopic Mass: 360.17323042
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)CCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(CCc1cc2n(n1)CCNC2)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C17H24N6OS/c24-16(3-2-13-10-15-11-18-7-9-23(15)21-13)19-6-4-14-12-25-17-20-5-1-8-22(14)17/h10,12,18H,1-9,11H2,(H,19,24)
• InChIKey: HZVDNJQPEOEJSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)propanamide
• IUPAC Traditional name: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)propanamide
• Synonyms: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.518216
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.215186
• LogD (pH = 7.4): -1.2902038
• Log P: -0.7354787
• Molar Refractivity: 112.3649 cm^3
• Polarizability: 38.10739 Å^3
• Polar Surface Area: 74.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.19
• LOG S: -2.12
• Polar Surface Area: 74.55 Å^2
• Rotatable Bonds: 6