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

• ChemBase ID: 354201
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1CNc1nc(nc2c1CCNC2)c1ccccc1)C
• InChI: InChI=1S/C19H22N6/c1-12-16(13(2)25-24-12)10-21-19-15-8-9-20-11-17(15)22-18(23-19)14-6-4-3-5-7-14/h3-7,20H,8-11H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: OLJMHTFNOSWCSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.045588
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.12778598
• LogD (pH = 7.4): 1.8860762
• Log P: 2.6863067
• Molar Refractivity: 112.7173 cm^3
• Polarizability: 37.961613 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.43
• LOG S: -1.85
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 4