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

• ChemBase ID: 322689
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)Nc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C20H24N6/c1-13(10-16-11-14(2)25-26-16)22-20-17-8-9-21-12-18(17)23-19(24-20)15-6-4-3-5-7-15/h3-7,11,13,21H,8-10,12H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: UWJMBFQMXGWUSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.187127
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.32974893
• LogD (pH = 7.4): 2.0884156
• Log P: 2.8889592
• Molar Refractivity: 116.7293 cm^3
• Polarizability: 39.80891 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.88
• LOG S: -2.34
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 5