2-{[2-(furan-2-yl)-7-(1H-imidazol-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol

• ChemBase ID: 430668
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: n1c(nc2c(c1NCCO)CCN(Cc1nc[nH]c1)CC2)c1occc1
• Canonical SMILES: OCCNc1nc(nc2c1CCN(CC2)Cc1c[nH]cn1)c1ccco1
• InChI: InChI=1S/C18H22N6O2/c25-8-5-20-17-14-3-6-24(11-13-10-19-12-21-13)7-4-15(14)22-18(23-17)16-2-1-9-26-16/h1-2,9-10,12,25H,3-8,11H2,(H,19,21)(H,20,22,23)
• InChIKey: HSMTURZYQOVAER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(furan-2-yl)-7-(1H-imidazol-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[2-(furan-2-yl)-7-(1H-imidazol-4-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol
• Synonyms: 2-{[2-(2-furyl)-7-(1H-imidazol-4-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.907731
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5125556
• LogD (pH = 7.4): 0.3418434
• Log P: 0.95762223
• Molar Refractivity: 110.3986 cm^3
• Polarizability: 37.398903 Å^3
• Polar Surface Area: 103.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.76
• LOG S: -1.44
• Polar Surface Area: 103.1 Å^2
• Rotatable Bonds: 6