2-[(1-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)oxy]pyrimidine

• ChemBase ID: 577170
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(c2c(nc(n1)CC)CCNCC2)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: CCc1nc(N2CCC(CC2)Oc2ncccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H26N6O/c1-2-17-23-16-5-11-20-10-4-15(16)18(24-17)25-12-6-14(7-13-25)26-19-21-8-3-9-22-19/h3,8-9,14,20H,2,4-7,10-13H2,1H3
• InChIKey: VRTFBASZTROGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1135986
• LogD (pH = 7.4): 0.10092689
• Log P: 2.2236454
• Molar Refractivity: 102.045 cm^3
• Polarizability: 38.262306 Å^3
• Polar Surface Area: 76.06 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: 0.91
• LOG S: -1.55
• Polar Surface Area: 76.06 Å^2
• Rotatable Bonds: 4