N-(furan-2-ylmethyl)-7-(pyrazine-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 693282
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: C(=O)(N1CCc2c(ncnc2CC1)NCc1occc1)c1nccnc1
• Canonical SMILES: O=C(c1cnccn1)N1CCc2c(CC1)ncnc2NCc1ccco1
• InChI: InChI=1S/C18H18N6O2/c25-18(16-11-19-5-6-20-16)24-7-3-14-15(4-8-24)22-12-23-17(14)21-10-13-2-1-9-26-13/h1-2,5-6,9,11-12H,3-4,7-8,10H2,(H,21,22,23)
• InChIKey: YUVMFHBVRCROOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-7-(pyrazine-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-7-(pyrazine-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-(2-furylmethyl)-7-(pyrazin-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.877068
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.1818841
• LogD (pH = 7.4): 0.23235118
• Log P: 0.23303503
• Molar Refractivity: 96.5185 cm^3
• Polarizability: 35.296978 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.28
• LOG S: -3.3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 4