7-(oxan-4-yl)-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 538222
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: n1nccn1CCNc1c2c(ncn1)CCN(CC2)C1CCOCC1
• Canonical SMILES: O1CCC(CC1)N1CCc2c(CC1)c(ncn2)NCCn1ccnn1
• InChI: InChI=1S/C17H25N7O/c1-7-23(14-3-11-25-12-4-14)8-2-16-15(1)17(20-13-19-16)18-5-9-24-10-6-21-22-24/h6,10,13-14H,1-5,7-9,11-12H2,(H,18,19,20)
• InChIKey: YAUULQFIYJIQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(oxan-4-yl)-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 7-(oxan-4-yl)-N-[2-(1,2,3-triazol-1-yl)ethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 7-(tetrahydro-2H-pyran-4-yl)-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.515541
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.0039358
• LogD (pH = 7.4): -1.4281441
• Log P: 0.2266322
• Molar Refractivity: 109.084 cm^3
• Polarizability: 36.007866 Å^3
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.23
• LOG S: -2.6
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 5