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

• ChemBase ID: 502991
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1c(c2c(nc1N)CNCC2)NCc1noc(c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)CNc1nc(N)nc2c1CCNC2
• InChI: InChI=1S/C18H20N6O2/c1-25-13-4-2-11(3-5-13)16-8-12(24-26-16)9-21-17-14-6-7-20-10-15(14)22-18(19)23-17/h2-5,8,20H,6-7,9-10H2,1H3,(H3,19,21,22,23)
• InChIKey: FSAHDQHMLGHKOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.256615
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.1165013
• LogD (pH = 7.4): 0.6111347
• Log P: 1.226586
• Molar Refractivity: 100.9207 cm^3
• Polarizability: 37.94049 Å^3
• Polar Surface Area: 111.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.96
• LOG S: -1.58
• Polar Surface Area: 111.12 Å^2
• Rotatable Bonds: 5