2-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 555227
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: n1(c(ncc1)C)c1c(CNc2nc(nc3c2CCNCC3)C)cccc1
• Canonical SMILES: Cc1nc(NCc2ccccc2n2ccnc2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H24N6/c1-14-24-18-8-10-21-9-7-17(18)20(25-14)23-13-16-5-3-4-6-19(16)26-12-11-22-15(26)2/h3-6,11-12,21H,7-10,13H2,1-2H3,(H,23,24,25)
• InChIKey: ZWNXSIRTVRYFQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-methyl-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.540617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.092739
• LogD (pH = 7.4): 0.041557524
• Log P: 2.3085945
• Molar Refractivity: 115.5905 cm^3
• Polarizability: 39.738625 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -2.41
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4