N-[(1-methanesulfonylpiperidin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 393376
• Molecular Formular: C15H25N5O2S
• Molecular Mass: 339.4563
• Monoisotopic Mass: 339.17289607
• SMILES: S(=O)(=O)(N1CC(CNc2c3c(ncn2)CCNCC3)CCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCCC(C1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C15H25N5O2S/c1-23(21,22)20-8-2-3-12(10-20)9-17-15-13-4-6-16-7-5-14(13)18-11-19-15/h11-12,16H,2-10H2,1H3,(H,17,18,19)
• InChIKey: VGCYZRWJEZGPFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-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): -3.8999665
• LogD (pH = 7.4): -2.799175
• Log P: -0.7154102
• Molar Refractivity: 92.0069 cm^3
• Polarizability: 35.192192 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.35
• LOG S: -2.28
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 3