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

• ChemBase ID: 857300
• Molecular Formular: C19H21N5S
• Molecular Mass: 351.46854
• Monoisotopic Mass: 351.1517667
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)NC(Cc1cscc1)C
• Canonical SMILES: CC(Nc1nc(nc2c1CCNC2)c1ccccn1)Cc1cscc1
• InChI: InChI=1S/C19H21N5S/c1-13(10-14-6-9-25-12-14)22-18-15-5-8-20-11-17(15)23-19(24-18)16-4-2-3-7-21-16/h2-4,6-7,9,12-13,20H,5,8,10-11H2,1H3,(H,22,23,24)
• InChIKey: VEYZTLDXZFJLOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.694595
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0660905
• LogD (pH = 7.4): 2.8208756
• Log P: 3.5975547
• Molar Refractivity: 113.0394 cm^3
• Polarizability: 38.98791 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -2.39
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5