N4-{1-oxaspiro[4.5]decan-3-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 746377
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: c1(nc(nc2c1CCNCC2)N)NC1CC2(OC1)CCCCC2
• Canonical SMILES: Nc1nc(NC2COC3(C2)CCCCC3)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H27N5O/c18-16-21-14-5-9-19-8-4-13(14)15(22-16)20-12-10-17(23-11-12)6-2-1-3-7-17/h12,19H,1-11H2,(H3,18,20,21,22)
• InChIKey: QZGTWOQHNZCJMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{1-oxaspiro[4.5]decan-3-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-{1-oxaspiro[4.5]decan-3-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-1-oxaspiro[4.5]dec-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.569336
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1657367
• LogD (pH = 7.4): -0.6697628
• Log P: 1.5078187
• Molar Refractivity: 93.1247 cm^3
• Polarizability: 34.63438 Å^3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.81
• LOG S: -2.05
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 2