N-(2-methoxyethyl)-7-[1-(methoxymethyl)cyclobutanecarbonyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 783324
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: C(=O)(N1CCc2c(ncnc2CC1)NCCOC)C1(COC)CCC1
• Canonical SMILES: COCCNc1ncnc2c1CCN(CC2)C(=O)C1(COC)CCC1
• InChI: InChI=1S/C18H28N4O3/c1-24-11-8-19-16-14-4-9-22(10-5-15(14)20-13-21-16)17(23)18(12-25-2)6-3-7-18/h13H,3-12H2,1-2H3,(H,19,20,21)
• InChIKey: SAZBHIVLUAHWQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-7-[1-(methoxymethyl)cyclobutanecarbonyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-(2-methoxyethyl)-7-[1-(methoxymethyl)cyclobutanecarbonyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-(2-methoxyethyl)-7-{[1-(methoxymethyl)cyclobutyl]carbonyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.459152
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.68405694
• LogD (pH = 7.4): 0.73865086
• Log P: 0.73939437
• Molar Refractivity: 97.6009 cm^3
• Polarizability: 36.619495 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.61
• LOG S: -2.26
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 7