1,1,1-trifluoro-3-({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol

• ChemBase ID: 865577
• Molecular Formular: C12H17F3N4O
• Molecular Mass: 290.2847896
• Monoisotopic Mass: 290.13544584
• SMILES: c1(nc(nc2c1CCNCC2)C)NCC(C(F)(F)F)O
• Canonical SMILES: Cc1nc(NCC(C(F)(F)F)O)c2c(n1)CCNCC2
• InChI: InChI=1S/C12H17F3N4O/c1-7-18-9-3-5-16-4-2-8(9)11(19-7)17-6-10(20)12(13,14)15/h10,16,20H,2-6H2,1H3,(H,17,18,19)
• InChIKey: CJZMJKUHZUDRNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-3-({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol
• Synonyms: 1,1,1-trifluoro-3-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.059113
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4178295
• LogD (pH = 7.4): -1.1713731
• Log P: 0.78979844
• Molar Refractivity: 70.0014 cm^3
• Polarizability: 25.010815 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.18
• LOG S: -1.32
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 4