N4-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 568129
• Molecular Formular: C18H21N7
• Molecular Mass: 335.40624
• Monoisotopic Mass: 335.18584371
• SMILES: n1c(c2c(nc1N)CNCC2)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: Nc1nc(NCc2ccc(cc2)n2ccnc2C)c2c(n1)CNCC2
• InChI: InChI=1S/C18H21N7/c1-12-21-8-9-25(12)14-4-2-13(3-5-14)10-22-17-15-6-7-20-11-16(15)23-18(19)24-17/h2-5,8-9,20H,6-7,10-11H2,1H3,(H3,19,22,23,24)
• InChIKey: RKXAJTYROKFNEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~4~-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.33502
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0387657
• LogD (pH = 7.4): 0.5070221
• Log P: 1.2572428
• Molar Refractivity: 110.9131 cm^3
• Polarizability: 37.337307 Å^3
• Polar Surface Area: 93.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.39
• LOG S: -1.82
• Polar Surface Area: 93.68 Å^2
• Rotatable Bonds: 4