2-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase ID: 601759
• Molecular Formular: C16H21F3N6
• Molecular Mass: 354.3733496
• Monoisotopic Mass: 354.17797936
• SMILES: n12c(nnc1CCN(c1nc(ccn1)CCC(F)(F)F)CC2)C(C)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)c1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C16H21F3N6/c1-11(2)14-23-22-13-5-8-24(9-10-25(13)14)15-20-7-4-12(21-15)3-6-16(17,18)19/h4,7,11H,3,5-6,8-10H2,1-2H3
• InChIKey: SKLYKLWFFHHAGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC Traditional name: 2-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-4-(3,3,3-trifluoropropyl)pyrimidine
• Synonyms: 3-isopropyl-7-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.6775227
• Log P: 2.6776702
• Molar Refractivity: 90.0794 cm^3
• Polarizability: 31.934626 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.66607

供应商提供(Chembridge)

• Log P: 2.19
• LOG S: -3.65
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0