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

• ChemBase ID: 577905
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: n1c(nc2c(c1NCCCOC)CCN(CC2)CCN)c1occc1
• Canonical SMILES: COCCCNc1nc(nc2c1CCN(CC2)CCN)c1ccco1
• InChI: InChI=1S/C18H27N5O2/c1-24-12-3-8-20-17-14-5-9-23(11-7-19)10-6-15(14)21-18(22-17)16-4-2-13-25-16/h2,4,13H,3,5-12,19H2,1H3,(H,20,21,22)
• InChIKey: NDYJMKPYARLXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-aminoethyl)-2-(furan-2-yl)-N-(3-methoxypropyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 7-(2-aminoethyl)-2-(furan-2-yl)-N-(3-methoxypropyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 7-(2-aminoethyl)-2-(2-furyl)-N-(3-methoxypropyl)-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): -2.9214964
• LogD (pH = 7.4): -0.9253798
• Log P: 1.1054056
• Molar Refractivity: 110.9198 cm^3
• Polarizability: 38.10352 Å^3
• Polar Surface Area: 89.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.28
• LOG S: -0.95
• Polar Surface Area: 89.44 Å^2
• Rotatable Bonds: 8