1-[2-(pyridin-2-yl)-4-[(thiolan-3-yl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase ID: 753787
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)NC1CCSC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NC1CCSC1)c1ccccn1
• InChI: InChI=1S/C18H21N5OS/c1-12(24)23-8-5-14-16(10-23)21-18(15-4-2-3-7-19-15)22-17(14)20-13-6-9-25-11-13/h2-4,7,13H,5-6,8-11H2,1H3,(H,20,21,22)
• InChIKey: CIKSPMLZZPBBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-2-yl)-4-[(thiolan-3-yl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(pyridin-2-yl)-4-(thiolan-3-ylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• Synonyms: 7-acetyl-2-pyridin-2-yl-N-(tetrahydro-3-thienyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.259073
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7602292
• LogD (pH = 7.4): 1.7616919
• Log P: 1.7617105
• Molar Refractivity: 111.4548 cm^3
• Polarizability: 38.44342 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.47
• LOG S: -2.19
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3