4-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 391904
• Molecular Formular: C19H23N7
• Molecular Mass: 349.43282
• Monoisotopic Mass: 349.20149377
• SMILES: n12c(nnc1CCN(c1nc(nc(c1)C(C)C)N)CC2)c1ccccc1
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C19H23N7/c1-13(2)15-12-17(22-19(20)21-15)25-9-8-16-23-24-18(26(16)11-10-25)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H2,20,21,22)
• InChIKey: UTSCTWWPGWBJKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.969673
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2637726
• LogD (pH = 7.4): 2.5546172
• Log P: 3.0096412
• Molar Refractivity: 115.743 cm^3
• Polarizability: 38.533127 Å^3
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -4.44
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 3