1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-4-propyl-1,4-diazepane

• ChemBase ID: 663300
• Molecular Formular: C19H33N5O
• Molecular Mass: 347.49822
• Monoisotopic Mass: 347.2685107
• SMILES: c1(c2c(nc(n1)COCC)CCNCC2)N1CCN(CCC1)CCC
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)N1CCCN(CC1)CCC
• InChI: InChI=1S/C19H33N5O/c1-3-10-23-11-5-12-24(14-13-23)19-16-6-8-20-9-7-17(16)21-18(22-19)15-25-4-2/h20H,3-15H2,1-2H3
• InChIKey: YANMSSXWDWONDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-4-propyl-1,4-diazepane
• IUPAC Traditional name: 1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-4-propyl-1,4-diazepane
• Synonyms: 2-(ethoxymethyl)-4-(4-propyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.2826633
• LogD (pH = 7.4): -1.3656725
• Log P: 2.1529098
• Molar Refractivity: 104.2137 cm^3
• Polarizability: 39.42476 Å^3
• Polar Surface Area: 53.52 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: 1.67
• LOG S: -2.15
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 6