7-methanesulfonyl-N4-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 735524
• Molecular Formular: C14H19N5O2S2
• Molecular Mass: 353.46296
• Monoisotopic Mass: 353.09801687
• SMILES: S(=O)(=O)(N1CCc2c(nc(nc2CC1)N)NCc1cscc1)C
• Canonical SMILES: Nc1nc(NCc2cscc2)c2c(n1)CCN(CC2)S(=O)(=O)C
• InChI: InChI=1S/C14H19N5O2S2/c1-23(20,21)19-5-2-11-12(3-6-19)17-14(15)18-13(11)16-8-10-4-7-22-9-10/h4,7,9H,2-3,5-6,8H2,1H3,(H3,15,16,17,18)
• InChIKey: JWXUNQJKGAKPIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methanesulfonyl-N4-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: 7-methanesulfonyl-N4-(thiophen-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: 7-(methylsulfonyl)-N~4~-(3-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.712818
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.62444276
• LogD (pH = 7.4): 0.4225657
• Log P: 0.4934493
• Molar Refractivity: 93.4961 cm^3
• Polarizability: 34.770496 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.37
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 3