2-(ethoxymethyl)-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 842045
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCCCc1cn(nc1)C
• Canonical SMILES: CCOCc1nc(NCCCc2cnn(c2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H28N6O/c1-3-25-13-17-22-16-7-10-19-9-6-15(16)18(23-17)20-8-4-5-14-11-21-24(2)12-14/h11-12,19H,3-10,13H2,1-2H3,(H,20,22,23)
• InChIKey: BFKMLIUHANYOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethoxymethyl)-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-(ethoxymethyl)-N-[3-(1-methylpyrazol-4-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-(ethoxymethyl)-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7513037
• LogD (pH = 7.4): -0.5520355
• Log P: 1.5268346
• Molar Refractivity: 112.6628 cm^3
• Polarizability: 37.51058 Å^3
• Polar Surface Area: 76.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.3
• LOG S: -1.81
• Polar Surface Area: 76.89 Å^2
• Rotatable Bonds: 8