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

• ChemBase ID: 328454
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c12c(ncnc1CCN(c1ncccn1)CC2)NCCCc1occc1
• Canonical SMILES: c1cnc(nc1)N1CCc2c(CC1)ncnc2NCCCc1ccco1
• InChI: InChI=1S/C19H22N6O/c1(4-15-5-2-13-26-15)8-20-18-16-6-11-25(19-21-9-3-10-22-19)12-7-17(16)23-14-24-18/h2-3,5,9-10,13-14H,1,4,6-8,11-12H2,(H,20,23,24)
• InChIKey: JIUBAHZXYZUUDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1503205
• LogD (pH = 7.4): 2.4203541
• Log P: 2.425179
• Molar Refractivity: 102.8814 cm^3
• Polarizability: 37.019333 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.51
• LOG S: -4.75
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 6