3-{[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}azepan-2-one

• ChemBase ID: 533571
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(nc(nc2c1CCNCC2)c1occc1)NC1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1Nc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C18H23N5O2/c24-18-14(4-1-2-8-20-18)22-16-12-6-9-19-10-7-13(12)21-17(23-16)15-5-3-11-25-15/h3,5,11,14,19H,1-2,4,6-10H2,(H,20,24)(H,21,22,23)
• InChIKey: XZLYZFGAVODLMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}azepan-2-one
• IUPAC Traditional name: 3-{[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}azepan-2-one
• Synonyms: 3-{[2-(2-furyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.853749
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7973574
• LogD (pH = 7.4): -0.5988296
• Log P: 1.4803274
• Molar Refractivity: 106.4572 cm^3
• Polarizability: 36.37381 Å^3
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.15
• LOG S: -2.02
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 3