N-(1-phenylcyclopropyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 430130
• Molecular Formular: C15H13N3S
• Molecular Mass: 267.34882
• Monoisotopic Mass: 267.08301843
• SMILES: C1(Nc2c3c(ncn2)scc3)(CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1(CC1)Nc1ncnc2c1ccs2
• InChI: InChI=1S/C15H13N3S/c1-2-4-11(5-3-1)15(7-8-15)18-13-12-6-9-19-14(12)17-10-16-13/h1-6,9-10H,7-8H2,(H,16,17,18)
• InChIKey: YTKAVPKIAIWGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenylcyclopropyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(1-phenylcyclopropyl)thieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-(1-phenylcyclopropyl)thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.410439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4617631
• LogD (pH = 7.4): 3.4741046
• Log P: 3.4742644
• Molar Refractivity: 78.2357 cm^3
• Polarizability: 29.57947 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.51
• LOG S: -4.15
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3