4-{2-azaspiro[4.4]nonan-2-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase ID: 840713
• Molecular Formular: C16H25N5
• Molecular Mass: 287.4032
• Monoisotopic Mass: 287.21099583
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CC2(CC1)CCCC2
• Canonical SMILES: Nc1nc(N2CCC3(C2)CCCC3)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H25N5/c17-15-19-13-4-9-18-8-3-12(13)14(20-15)21-10-7-16(11-21)5-1-2-6-16/h18H,1-11H2,(H2,17,19,20)
• InChIKey: DUSQYWXZJDGUCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-azaspiro[4.4]nonan-2-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC Traditional name: 4-{2-azaspiro[4.4]nonan-2-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• Synonyms: 4-(2-azaspiro[4.4]non-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.577154
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5341104
• LogD (pH = 7.4): -0.078786604
• Log P: 2.0930014
• Molar Refractivity: 86.6561 cm^3
• Polarizability: 32.094128 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.88
• LOG S: -1.89
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 1