7-methanesulfonyl-N-[2-(1,3-thiazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 693041
• Molecular Formular: C14H19N5O2S2
• Molecular Mass: 353.46296
• Monoisotopic Mass: 353.09801687
• SMILES: S(=O)(=O)(N1CCc2c(ncnc2CC1)NCCc1ncsc1)C
• Canonical SMILES: CS(=O)(=O)N1CCc2c(CC1)ncnc2NCCc1cscn1
• InChI: InChI=1S/C14H19N5O2S2/c1-23(20,21)19-6-3-12-13(4-7-19)16-9-17-14(12)15-5-2-11-8-22-10-18-11/h8-10H,2-7H2,1H3,(H,15,16,17)
• InChIKey: PCHMVHSKCUTGFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methanesulfonyl-N-[2-(1,3-thiazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 7-methanesulfonyl-N-[2-(1,3-thiazol-4-yl)ethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 7-(methylsulfonyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.74517
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.21723413
• LogD (pH = 7.4): -0.16035141
• Log P: -0.15957531
• Molar Refractivity: 91.1295 cm^3
• Polarizability: 34.528244 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.86
• LOG S: -2.51
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 4