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

• ChemBase ID: 617459
• Molecular Formular: C11H18N4O2S
• Molecular Mass: 270.35122
• Monoisotopic Mass: 270.11504684
• SMILES: S(=O)(=O)(CCNc1c2c(ncn1)CCNCC2)C
• Canonical SMILES: CS(=O)(=O)CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C11H18N4O2S/c1-18(16,17)7-6-13-11-9-2-4-12-5-3-10(9)14-8-15-11/h8,12H,2-7H2,1H3,(H,13,14,15)
• InChIKey: GIQHBWDLKUANON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.4396963
• LogD (pH = 7.4): -3.1718981
• Log P: -1.2866144
• Molar Refractivity: 72.0318 cm^3
• Polarizability: 27.424412 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.13
• LOG S: 0.57
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4