N-[3-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 364517
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c12c(ncnc1CCNCC2)NCCCOc1cnccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCCCOc1cccnc1
• InChI: InChI=1S/C16H21N5O/c1-3-13(11-18-6-1)22-10-2-7-19-16-14-4-8-17-9-5-15(14)20-12-21-16/h1,3,6,11-12,17H,2,4-5,7-10H2,(H,19,20,21)
• InChIKey: WMLFQVNXRRLRPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[3-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[3-(pyridin-3-yloxy)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.734444
• LogD (pH = 7.4): -1.5647635
• Log P: 0.52003
• Molar Refractivity: 87.2251 cm^3
• Polarizability: 32.58085 Å^3
• Polar Surface Area: 71.96 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: 1.2
• LOG S: -1.4
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 6