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

• ChemBase ID: 579192
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)NCC(O)COCC
• Canonical SMILES: CCOCC(CNc1nc(nc2c1CCNCC2)c1ccccc1)O
• InChI: InChI=1S/C19H26N4O2/c1-2-25-13-15(24)12-21-19-16-8-10-20-11-9-17(16)22-18(23-19)14-6-4-3-5-7-14/h3-7,15,20,24H,2,8-13H2,1H3,(H,21,22,23)
• InChIKey: BZWXIMNEBJUBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.090746
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2124907
• LogD (pH = 7.4): -0.028625783
• Log P: 2.086337
• Molar Refractivity: 111.1301 cm^3
• Polarizability: 38.47371 Å^3
• Polar Surface Area: 79.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.11
• LOG S: -1.64
• Polar Surface Area: 79.3 Å^2
• Rotatable Bonds: 7