2-[1-(furan-3-ylmethyl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-2-yl]ethan-1-ol

• ChemBase ID: 775713
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(N2CC(N(Cc3cocc3)CC2)CCO)c2c(ncn1)CCNCC2
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H27N5O2/c25-9-3-16-12-24(8-7-23(16)11-15-4-10-26-13-15)19-17-1-5-20-6-2-18(17)21-14-22-19/h4,10,13-14,16,20,25H,1-3,5-9,11-12H2
• InChIKey: AWAFDWJOIIKDQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-3-ylmethyl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(furan-3-ylmethyl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-2-yl]ethanol
• Synonyms: 2-[1-(3-furylmethyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921722
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.0023284
• LogD (pH = 7.4): -1.4546478
• Log P: 0.8104218
• Molar Refractivity: 102.2032 cm^3
• Polarizability: 38.453568 Å^3
• Polar Surface Area: 77.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.28
• LOG S: -0.56
• Polar Surface Area: 77.66 Å^2
• Rotatable Bonds: 5