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

• ChemBase ID: 442308
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCN(c1nc(nc2c1CCNC2)c1ccccc1)C
• InChI: InChI=1S/C22H28N6/c1-16-14-17(2)28(26-16)13-7-12-27(3)22-19-10-11-23-15-20(19)24-21(25-22)18-8-5-4-6-9-18/h4-6,8-9,14,23H,7,10-13,15H2,1-3H3
• InChIKey: MHRDGQBFKOVGEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.95416516
• LogD (pH = 7.4): 2.712603
• Log P: 3.509627
• Molar Refractivity: 136.5099 cm^3
• Polarizability: 43.41652 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -3.34
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6