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

• ChemBase ID: 376891
• Molecular Formular: C20H21N5
• Molecular Mass: 331.41424
• Monoisotopic Mass: 331.1796957
• SMILES: n1c(nc2c(c1NCc1c(C)cccc1)CCNC2)c1cnccc1
• Canonical SMILES: Cc1ccccc1CNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C20H21N5/c1-14-5-2-3-6-15(14)12-23-20-17-8-10-22-13-18(17)24-19(25-20)16-7-4-9-21-11-16/h2-7,9,11,22H,8,10,12-13H2,1H3,(H,23,24,25)
• InChIKey: RMQYPCXWPXVWPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.971264
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.73186255
• LogD (pH = 7.4): 2.4953294
• Log P: 3.2879539
• Molar Refractivity: 112.173 cm^3
• Polarizability: 38.523243 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.8
• LOG S: -2.15
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4