N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 754553
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)NCc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(CNc2nc(C)nc3c2CCN(CC3)C)ccc1OC
• InChI: InChI=1S/C20H28N4O2/c1-5-26-19-12-15(6-7-18(19)25-4)13-21-20-16-8-10-24(3)11-9-17(16)22-14(2)23-20/h6-7,12H,5,8-11,13H2,1-4H3,(H,21,22,23)
• InChIKey: ODEKWWVXNKRTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.663511
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.03205084
• LogD (pH = 7.4): 1.8761588
• Log P: 2.7349262
• Molar Refractivity: 106.1711 cm^3
• Polarizability: 39.597298 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -3.16
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 6