4-(2-methoxyethoxy)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine

• ChemBase ID: 613755
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H26N4O2/c1-21-10-11-22-13-4-8-20(9-5-13)16-14-2-6-17-7-3-15(14)18-12-19-16/h12-13,17H,2-11H2,1H3
• InChIKey: XYDWSORIMVKPJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyethoxy)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• IUPAC Traditional name: 4-(2-methoxyethoxy)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• Synonyms: 4-[4-(2-methoxyethoxy)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5981474
• LogD (pH = 7.4): -1.4952042
• Log P: 0.5831694
• Molar Refractivity: 87.7182 cm^3
• Polarizability: 33.079464 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.57
• LOG S: 0.06
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 5