N-(oxan-4-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 694282
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(nc(nc2c1CCNCC2)c1ccncc1)NC1CCOCC1
• Canonical SMILES: O1CCC(CC1)Nc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C18H23N5O/c1-7-19-8-2-13(1)17-22-16-4-10-20-9-3-15(16)18(23-17)21-14-5-11-24-12-6-14/h1-2,7-8,14,20H,3-6,9-12H2,(H,21,22,23)
• InChIKey: MZEANAFJHCZBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-(oxan-4-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-pyridin-4-yl-N-(tetrahydro-2H-pyran-4-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.581362
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.129878
• LogD (pH = 7.4): -0.94472796
• Log P: 1.1673161
• Molar Refractivity: 105.6941 cm^3
• Polarizability: 36.22981 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.73
• LOG S: -1.19
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 3