N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 408742
• Molecular Formular: C17H18F3N5
• Molecular Mass: 349.3535296
• Monoisotopic Mass: 349.15143026
• SMILES: n1n(c2c(c1CNc1nc(ccn1)CCC(F)(F)F)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNc1nccc(n1)CCC(F)(F)F)nn2C
• InChI: InChI=1S/C17H18F3N5/c1-11-3-4-15-13(9-11)14(24-25(15)2)10-22-16-21-8-6-12(23-16)5-7-17(18,19)20/h3-4,6,8-9H,5,7,10H2,1-2H3,(H,21,22,23)
• InChIKey: YJPRLBQOGLXHPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(1,5-dimethylindazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.003669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4203098
• LogD (pH = 7.4): 3.4338644
• Log P: 3.43404
• Molar Refractivity: 101.8275 cm^3
• Polarizability: 33.56245 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -4.48
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5