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

• ChemBase ID: 387968
• Molecular Formular: C21H23N5
• Molecular Mass: 345.44082
• Monoisotopic Mass: 345.19534576
• SMILES: n1c(nc2c(c1NCCCc1ccccc1)CCNC2)c1ccncc1
• Canonical SMILES: c1ccc(cc1)CCCNc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C21H23N5/c1-2-5-16(6-3-1)7-4-11-24-21-18-10-14-23-15-19(18)25-20(26-21)17-8-12-22-13-9-17/h1-3,5-6,8-9,12-13,23H,4,7,10-11,14-15H2,(H,24,25,26)
• InChIKey: AYIGRJWQVFTLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9257337
• LogD (pH = 7.4): 2.6838017
• Log P: 3.4826856
• Molar Refractivity: 116.4878 cm^3
• Polarizability: 40.370975 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -2.57
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 6