N4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-(piperidin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 512628
• Molecular Formular: C17H26N8O
• Molecular Mass: 358.44134
• Monoisotopic Mass: 358.22295749
• SMILES: n1c(c2c(nc1N)CCN(CC2)C1CCNCC1)NCc1nc(on1)C
• Canonical SMILES: Nc1nc(NCc2noc(n2)C)c2c(n1)CCN(CC2)C1CCNCC1
• InChI: InChI=1S/C17H26N8O/c1-11-21-15(24-26-11)10-20-16-13-4-8-25(12-2-6-19-7-3-12)9-5-14(13)22-17(18)23-16/h12,19H,2-10H2,1H3,(H3,18,20,22,23)
• InChIKey: GCSZCPNZERKEHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-(piperidin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-(piperidin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-piperidin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.05372
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -5.3687606
• LogD (pH = 7.4): -2.869065
• Log P: 0.19353576
• Molar Refractivity: 103.242 cm^3
• Polarizability: 37.171707 Å^3
• Polar Surface Area: 118.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.56
• LOG S: -1.28
• Polar Surface Area: 118.02 Å^2
• Rotatable Bonds: 4