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

• ChemBase ID: 690266
• Molecular Formular: C19H21N7
• Molecular Mass: 347.41694
• Monoisotopic Mass: 347.18584371
• SMILES: n1c(c2c(nc1N)CCN(c1nccnc1)CC2)NCc1ccccc1
• Canonical SMILES: Nc1nc(NCc2ccccc2)c2c(n1)CCN(CC2)c1nccnc1
• InChI: InChI=1S/C19H21N7/c20-19-24-16-7-11-26(17-13-21-8-9-22-17)10-6-15(16)18(25-19)23-12-14-4-2-1-3-5-14/h1-5,8-9,13H,6-7,10-12H2,(H3,20,23,24,25)
• InChIKey: JARGLAULBAGMKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.588549
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.4201238
• LogD (pH = 7.4): 1.7473414
• Log P: 2.041307
• Molar Refractivity: 105.0163 cm^3
• Polarizability: 37.668827 Å^3
• Polar Surface Area: 92.85 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: 2.73
• LOG S: -4.07
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 4