N-[1-(thiophen-2-yl)butyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 335085
• Molecular Formular: C15H20N4S
• Molecular Mass: 288.4111
• Monoisotopic Mass: 288.14086766
• SMILES: c1(c2c(ncn1)CNCC2)NC(c1sccc1)CCC
• Canonical SMILES: CCCC(c1cccs1)Nc1ncnc2c1CCNC2
• InChI: InChI=1S/C15H20N4S/c1-2-4-12(14-5-3-8-20-14)19-15-11-6-7-16-9-13(11)17-10-18-15/h3,5,8,10,12,16H,2,4,6-7,9H2,1H3,(H,17,18,19)
• InChIKey: ZBRXSZAMXBGVGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(thiophen-2-yl)butyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[1-(thiophen-2-yl)butyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[1-(2-thienyl)butyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.56959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5318178
• LogD (pH = 7.4): 2.2478821
• Log P: 2.8177009
• Molar Refractivity: 84.3113 cm^3
• Polarizability: 31.524157 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -2.3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 5