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

• ChemBase ID: 781534
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: c12c(ncnc1CCNCC2)NCc1c(n2cncc2)cccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1ccccc1n1cncc1
• InChI: InChI=1S/C18H20N6/c1-2-4-17(24-10-9-20-13-24)14(3-1)11-21-18-15-5-7-19-8-6-16(15)22-12-23-18/h1-4,9-10,12-13,19H,5-8,11H2,(H,21,22,23)
• InChIKey: ZPLNOYDQYCTHJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.239689
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1370318
• LogD (pH = 7.4): -0.59369123
• Log P: 1.5213307
• Molar Refractivity: 106.5254 cm^3
• Polarizability: 36.207012 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: 1.42
• LOG S: -1.74
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4