1-{7-methylthieno[3,2-d]pyrimidin-4-yl}azepan-3-amine

• ChemBase ID: 861120
• Molecular Formular: C13H18N4S
• Molecular Mass: 262.37382
• Monoisotopic Mass: 262.1252176
• SMILES: c12c(N3CC(N)CCCC3)ncnc2c(cs1)C
• Canonical SMILES: NC1CCCCN(C1)c1ncnc2c1scc2C
• InChI: InChI=1S/C13H18N4S/c1-9-7-18-12-11(9)15-8-16-13(12)17-5-3-2-4-10(14)6-17/h7-8,10H,2-6,14H2,1H3
• InChIKey: NMTRJDHBLOQFDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-methylthieno[3,2-d]pyrimidin-4-yl}azepan-3-amine
• IUPAC Traditional name: 1-{7-methylthieno[3,2-d]pyrimidin-4-yl}azepan-3-amine
• Synonyms: 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)azepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3773932
• LogD (pH = 7.4): 0.27697664
• Log P: 2.6406827
• Molar Refractivity: 75.2357 cm^3
• Polarizability: 29.455517 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -2.43
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1