N4-methyl-N4-[(4-methyl-1H-imidazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 677824
• Molecular Formular: C14H21N7
• Molecular Mass: 287.36344
• Monoisotopic Mass: 287.18584371
• SMILES: c1(nc(nc2c1CCNCC2)N)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(c1nc(N)nc2c1CCNCC2)C
• InChI: InChI=1S/C14H21N7/c1-9-7-17-12(18-9)8-21(2)13-10-3-5-16-6-4-11(10)19-14(15)20-13/h7,16H,3-6,8H2,1-2H3,(H,17,18)(H2,15,19,20)
• InChIKey: DYKJUVYNRMBVDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-N4-[(4-methyl-1H-imidazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-methyl-N4-[(4-methyl-1H-imidazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-methyl-N~4~-[(4-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.000512
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.8879428
• LogD (pH = 7.4): -1.8600578
• Log P: 0.32935858
• Molar Refractivity: 84.3315 cm^3
• Polarizability: 30.684881 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.15
• LOG S: -1.47
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 3