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

• ChemBase ID: 491663
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: n1c(c2c(nc1N)CCNCC2)NCC(c1occc1)N(CC)CC
• Canonical SMILES: CCN(C(c1ccco1)CNc1nc(N)nc2c1CCNCC2)CC
• InChI: InChI=1S/C18H28N6O/c1-3-24(4-2)15(16-6-5-11-25-16)12-21-17-13-7-9-20-10-8-14(13)22-18(19)23-17/h5-6,11,15,20H,3-4,7-10,12H2,1-2H3,(H3,19,21,22,23)
• InChIKey: CTWNHLFATABZQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.598454
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.121397
• LogD (pH = 7.4): -1.8972497
• Log P: 1.4603004
• Molar Refractivity: 102.8008 cm^3
• Polarizability: 37.853413 Å^3
• Polar Surface Area: 92.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.22
• LOG S: -2.6
• Polar Surface Area: 92.24 Å^2
• Rotatable Bonds: 7