N-{1-oxaspiro[4.4]nonan-3-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 823807
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: c1(c2c(ncn1)CCNCC2)NC1CC2(OC1)CCCC2
• Canonical SMILES: N1CCc2c(CC1)ncnc2NC1COC2(C1)CCCC2
• InChI: InChI=1S/C16H24N4O/c1-2-6-16(5-1)9-12(10-21-16)20-15-13-3-7-17-8-4-14(13)18-11-19-15/h11-12,17H,1-10H2,(H,18,19,20)
• InChIKey: XCBBROOCCRMEIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-oxaspiro[4.4]nonan-3-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-{1-oxaspiro[4.4]nonan-3-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-1-oxaspiro[4.4]non-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.50187
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9699217
• LogD (pH = 7.4): -0.8690276
• Log P: 1.21339
• Molar Refractivity: 83.8773 cm^3
• Polarizability: 31.650309 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.13
• LOG S: -1.26
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 2