N-(1H-1,2,4-triazol-3-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 665527
• Molecular Formular: C10H11F3N6
• Molecular Mass: 272.2297496
• Monoisotopic Mass: 272.09972904
• SMILES: n1c(n[nH]c1)CNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1n[nH]cn1)(F)F
• InChI: InChI=1S/C10H11F3N6/c11-10(12,13)3-1-7-2-4-14-9(18-7)15-5-8-16-6-17-19-8/h2,4,6H,1,3,5H2,(H,14,15,18)(H,16,17,19)
• InChIKey: LABDPWKVQJRXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,4-triazol-3-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-(1H-1,2,4-triazol-3-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-(1H-1,2,4-triazol-3-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.77568
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.366621
• LogD (pH = 7.4): 1.3623332
• Log P: 1.3800752
• Molar Refractivity: 64.4496 cm^3
• Polarizability: 22.01181 Å^3
• Polar Surface Area: 79.38 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: 0.62
• LOG S: -1.72
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5