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

• ChemBase ID: 754845
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(nc(nc2c1CCNCC2)N)N(Cc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1CN(c1nc(N)nc2c1CCNCC2)C
• InChI: InChI=1S/C18H25N5O/c1-3-24-16-7-5-4-6-13(16)12-23(2)17-14-8-10-20-11-9-15(14)21-18(19)22-17/h4-7,20H,3,8-12H2,1-2H3,(H2,19,21,22)
• InChIKey: YUNKIYZEXMRFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.576021
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1799994
• LogD (pH = 7.4): 0.27100456
• Log P: 2.4424286
• Molar Refractivity: 98.67 cm^3
• Polarizability: 36.45257 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.62
• LOG S: -2.82
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5