2-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 585127
• Molecular Formular: C21H23N5OS
• Molecular Mass: 393.50522
• Monoisotopic Mass: 393.16233138
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C)C(=O)N1CC2CC1CC2)C
• InChI: InChI=1S/C21H23N5OS/c1-12-8-17(14(3)28-12)19-6-7-22-21(24-19)26-13(2)18(10-23-26)20(27)25-11-15-4-5-16(25)9-15/h6-8,10,15-16H,4-5,9,11H2,1-3H3
• InChIKey: FIYFRVUQYIOFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• Synonyms: 2-({1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.218697
• LogD (pH = 7.4): 4.218706
• Log P: 4.218706
• Molar Refractivity: 111.5863 cm^3
• Polarizability: 42.280815 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.05
• LOG S: -5.66
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3