N-(2-phenylpropyl)-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 415201
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCC(c2ccccc2)C)CC1
• Canonical SMILES: CC(c1ccccc1)CNc1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C22H23N5O/c1-16(17-6-3-2-4-7-17)12-24-21-19-9-11-27(14-20(19)25-15-26-21)22(28)18-8-5-10-23-13-18/h2-8,10,13,15-16H,9,11-12,14H2,1H3,(H,24,25,26)
• InChIKey: JAJFBLSWKGTOPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylpropyl)-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(2-phenylpropyl)-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-(2-phenylpropyl)-7-(3-pyridinylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.576492
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3927107
• LogD (pH = 7.4): 2.4208639
• Log P: 2.4212317
• Molar Refractivity: 111.1837 cm^3
• Polarizability: 41.034542 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.56
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5