N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 650616
• Molecular Formular: C19H23N7
• Molecular Mass: 349.43282
• Monoisotopic Mass: 349.20149377
• SMILES: c1(c2c(ncn1)CCNCC2)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C19H23N7/c1-2-4-15(5-3-1)17(8-11-26-14-21-12-24-26)25-19-16-6-9-20-10-7-18(16)22-13-23-19/h1-5,12-14,17,20H,6-11H2,(H,22,23,25)
• InChIKey: OCLILBGTTCQGNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.378632
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7621859
• LogD (pH = 7.4): -0.66092026
• Log P: 1.4209543
• Molar Refractivity: 115.2791 cm^3
• Polarizability: 38.23736 Å^3
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.91
• LOG S: -1.52
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 6