2-(ethoxymethyl)-N-[1-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 676566
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NC(c1sccc1)C
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)NC(c1cccs1)C
• InChI: InChI=1S/C17H24N4OS/c1-3-22-11-16-20-14-7-9-18-8-6-13(14)17(21-16)19-12(2)15-5-4-10-23-15/h4-5,10,12,18H,3,6-9,11H2,1-2H3,(H,19,20,21)
• InChIKey: NFPOMXAQQDAQQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethoxymethyl)-N-[1-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-(ethoxymethyl)-N-[1-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-(ethoxymethyl)-N-[1-(2-thienyl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.816456
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46635646
• LogD (pH = 7.4): 0.73437995
• Log P: 2.811161
• Molar Refractivity: 95.7121 cm^3
• Polarizability: 35.82638 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -2.62
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 6