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

• ChemBase ID: 441352
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCCc1c(F)cccc1
• Canonical SMILES: CCOCc1nc(NCCc2ccccc2F)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H25FN4O/c1-2-25-13-18-23-17-9-11-21-10-8-15(17)19(24-18)22-12-7-14-5-3-4-6-16(14)20/h3-6,21H,2,7-13H2,1H3,(H,22,23,24)
• InChIKey: WUOXDEQGQZDLCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.36715794
• LogD (pH = 7.4): 0.83204496
• Log P: 2.9108393
• Molar Refractivity: 99.3748 cm^3
• Polarizability: 36.7563 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.93
• LOG S: -3.21
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 7