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

• ChemBase ID: 585473
• Molecular Formular: C18H26N6
• Molecular Mass: 326.43924
• Monoisotopic Mass: 326.22189486
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(CN(C)C)c1ccccc1
• Canonical SMILES: CN(CC(c1ccccc1)Nc1nc(N)nc2c1CCNCC2)C
• InChI: InChI=1S/C18H26N6/c1-24(2)12-16(13-6-4-3-5-7-13)21-17-14-8-10-20-11-9-15(14)22-18(19)23-17/h3-7,16,20H,8-12H2,1-2H3,(H3,19,21,22,23)
• InChIKey: DJHKNTAAIOTGLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.43393
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.8940396
• LogD (pH = 7.4): -1.7240252
• Log P: 1.6864378
• Molar Refractivity: 100.9127 cm^3
• Polarizability: 37.309784 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.59
• LOG S: -1.93
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5