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

• ChemBase ID: 563113
• Molecular Formular: C13H18N4S
• Molecular Mass: 262.37382
• Monoisotopic Mass: 262.1252176
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C13H18N4S/c1-9-15-12(11-5-8-18-13(11)16-9)17-6-2-3-10(14)4-7-17/h5,8,10H,2-4,6-7,14H2,1H3
• InChIKey: SXIVNKKNXHDEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.99579644
• LogD (pH = 7.4): -0.25278965
• Log P: 2.3065534
• Molar Refractivity: 75.4079 cm^3
• Polarizability: 28.799595 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: 1.62
• LOG S: -1.49
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1