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

• ChemBase ID: 793664
• Molecular Formular: C11H15F3N4O
• Molecular Mass: 276.2582096
• Monoisotopic Mass: 276.11979578
• SMILES: C(C(CNc1c2c(ncn1)CCNCC2)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C11H15F3N4O/c12-11(13,14)9(19)5-16-10-7-1-3-15-4-2-8(7)17-6-18-10/h6,9,15,19H,1-5H2,(H,16,17,18)
• InChIKey: JRMFWCLIUHNUJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.057879
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8254678
• LogD (pH = 7.4): -1.7247084
• Log P: 0.199349
• Molar Refractivity: 65.377 cm^3
• Polarizability: 23.279156 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: 0.9
• LOG S: -0.98
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 3