N4-[(2-phenylphenyl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 782932
• Molecular Formular: C20H21N5
• Molecular Mass: 331.41424
• Monoisotopic Mass: 331.1796957
• SMILES: n1c(c2c(nc1N)CNCC2)NCc1c(c2ccccc2)cccc1
• Canonical SMILES: Nc1nc(NCc2ccccc2c2ccccc2)c2c(n1)CNCC2
• InChI: InChI=1S/C20H21N5/c21-20-24-18-13-22-11-10-17(18)19(25-20)23-12-15-8-4-5-9-16(15)14-6-2-1-3-7-14/h1-9,22H,10-13H2,(H3,21,23,24,25)
• InChIKey: IHMZKJPEZRRXHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(2-phenylphenyl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(2-phenylphenyl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~4~-(biphenyl-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.33459
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.67442733
• LogD (pH = 7.4): 2.4022431
• Log P: 3.0182388
• Molar Refractivity: 103.6602 cm^3
• Polarizability: 39.49212 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.13
• LOG S: -3.28
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4