2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)acetamide

• ChemBase ID: 758352
• Molecular Formular: C15H22N6OS
• Molecular Mass: 334.43978
• Monoisotopic Mass: 334.15758035
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCc1n2c(=NCCC2)sc1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C15H22N6OS/c1-9-12(10(2)20-19-9)13(16)14(22)17-6-4-11-8-23-15-18-5-3-7-21(11)15/h8,13H,3-7,16H2,1-2H3,(H,17,22)(H,19,20)
• InChIKey: HPPFLSVFCWSCPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)acetamide
• IUPAC Traditional name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)acetamide
• Synonyms: 2-amino-N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.720062
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.203813
• LogD (pH = 7.4): -1.384753
• Log P: -0.9755731
• Molar Refractivity: 94.5521 cm^3
• Polarizability: 35.07861 Å^3
• Polar Surface Area: 99.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.36
• LOG S: -2.64
• Polar Surface Area: 99.4 Å^2
• Rotatable Bonds: 5