N4-[(2-ethoxy-3-methoxyphenyl)methyl]-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 390617
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(nc(nc2c1CCNCC2)N)N(Cc1c(c(OC)ccc1)OCC)C
• Canonical SMILES: CCOc1c(cccc1OC)CN(c1nc(N)nc2c1CCNCC2)C
• InChI: InChI=1S/C19H27N5O2/c1-4-26-17-13(6-5-7-16(17)25-3)12-24(2)18-14-8-10-21-11-9-15(14)22-19(20)23-18/h5-7,21H,4,8-12H2,1-3H3,(H2,20,22,23)
• InChIKey: DBPNLDVVNNDXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.57602
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.337661
• LogD (pH = 7.4): 0.11333397
• Log P: 2.2847574
• Molar Refractivity: 105.1332 cm^3
• Polarizability: 38.97474 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.44
• LOG S: -2.88
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 6