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

• ChemBase ID: 410180
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: c1(NC(c2occc2)c2ccccc2)c2c(ncn1)CCNCC2
• Canonical SMILES: c1ccc(cc1)C(c1ccco1)Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H20N4O/c1-2-5-14(6-3-1)18(17-7-4-12-24-17)23-19-15-8-10-20-11-9-16(15)21-13-22-19/h1-7,12-13,18,20H,8-11H2,(H,21,22,23)
• InChIKey: GPKULYRLSIOXGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.633397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.57892704
• LogD (pH = 7.4): 0.5223375
• Log P: 2.602653
• Molar Refractivity: 95.2507 cm^3
• Polarizability: 35.5683 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.31
• LOG S: -2.5
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4