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

• ChemBase ID: 779449
• Molecular Formular: C17H22N4S
• Molecular Mass: 314.44838
• Monoisotopic Mass: 314.15651772
• SMILES: c12c(ncnc1CNCC2)NCCc1c2c(sc1)CCCC2
• Canonical SMILES: C(Cc1csc2c1CCCC2)Nc1ncnc2c1CCNC2
• InChI: InChI=1S/C17H22N4S/c1-2-4-16-13(3-1)12(10-22-16)5-8-19-17-14-6-7-18-9-15(14)20-11-21-17/h10-11,18H,1-9H2,(H,19,20,21)
• InChIKey: YAMPUSBKPICPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8868361
• LogD (pH = 7.4): 2.603296
• Log P: 3.1749501
• Molar Refractivity: 93.1587 cm^3
• Polarizability: 34.232582 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.19
• LOG S: -3.21
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4