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

• ChemBase ID: 339732
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCOc1c2ncccc2ccc1
• Canonical SMILES: Cc1nc(NCCOc2cccc3c2nccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H23N5O/c1-14-24-17-8-11-21-10-7-16(17)20(25-14)23-12-13-26-18-6-2-4-15-5-3-9-22-19(15)18/h2-6,9,21H,7-8,10-13H2,1H3,(H,23,24,25)
• InChIKey: IQGZKVDDMGWDDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.357235
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9828757
• LogD (pH = 7.4): 0.26534623
• Log P: 2.396373
• Molar Refractivity: 103.0623 cm^3
• Polarizability: 40.0325 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.92
• LOG S: -3.23
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 5