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

• ChemBase ID: 537175
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCCc1ccccc1)c1cccnc1
• InChI: InChI=1S/C22H23N5O/c28-22(18-9-5-11-23-14-18)27-13-10-19-20(15-27)25-16-26-21(19)24-12-4-8-17-6-2-1-3-7-17/h1-3,5-7,9,11,14,16H,4,8,10,12-13,15H2,(H,24,25,26)
• InChIKey: VWRBIJAVRWRMBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.548004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4720306
• LogD (pH = 7.4): 2.500456
• Log P: 2.5008276
• Molar Refractivity: 111.3131 cm^3
• Polarizability: 41.036167 Å^3
• Polar Surface Area: 71.01 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: 2.04
• LOG S: -3.67
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6