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

• ChemBase ID: 746107
• Molecular Formular: C19H27N5
• Molecular Mass: 325.45118
• Monoisotopic Mass: 325.22664589
• SMILES: c1(nc(nc2c1CCNCC2)CC)NCCCCc1ncccc1
• Canonical SMILES: CCc1nc(NCCCCc2ccccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H27N5/c1-2-18-23-17-10-14-20-13-9-16(17)19(24-18)22-12-6-4-8-15-7-3-5-11-21-15/h3,5,7,11,20H,2,4,6,8-10,12-14H2,1H3,(H,22,23,24)
• InChIKey: ISDXHVRRBIEVIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.69399416
• Log P: 2.8289871
• Molar Refractivity: 99.2046 cm^3
• Polarizability: 37.2777 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8591381

供应商提供(Chembridge)

• Log P: 2.5
• LOG S: -1.4
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2