N2-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase ID: 783684
• Molecular Formular: C17H24N6
• Molecular Mass: 312.41266
• Monoisotopic Mass: 312.2062448
• SMILES: c1(nc(nc2c1CCNCC2)CC)NCCNc1cnccc1
• Canonical SMILES: CCc1nc(NCCNc2cccnc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H24N6/c1-2-16-22-15-6-9-18-8-5-14(15)17(23-16)21-11-10-20-13-4-3-7-19-12-13/h3-4,7,12,18,20H,2,5-6,8-11H2,1H3,(H,21,22,23)
• InChIKey: DFITULKIBANITA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC Traditional name: N2-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• Synonyms: N-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-N'-pyridin-3-ylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.2204585
• LogD (pH = 7.4): -0.7234865
• Log P: 1.4100568
• Molar Refractivity: 95.3416 cm^3
• Polarizability: 34.806137 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.16
• LOG S: -0.61
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 6