N-[3-(methylsulfanyl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 757068
• Molecular Formular: C12H20N4S
• Molecular Mass: 252.379
• Monoisotopic Mass: 252.14086766
• SMILES: c12c(ncnc1CCNCC2)NCCCSC
• Canonical SMILES: CSCCCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C12H20N4S/c1-17-8-2-5-14-12-10-3-6-13-7-4-11(10)15-9-16-12/h9,13H,2-8H2,1H3,(H,14,15,16)
• InChIKey: JETHUAOYZQLZTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[3-(methylsulfanyl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[3-(methylthio)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 28.10642 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1427007
• LogD (pH = 7.4): -1.0419039
• Log P: 1.0419294
• Molar Refractivity: 75.8017 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 1.08
• LOG S: -0.96