N4-[1-(2,6-dimethylphenoxy)propan-2-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 319301
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(nc(nc2c1CCNC2)N)NC(COc1c(cccc1C)C)C
• Canonical SMILES: CC(Nc1nc(N)nc2c1CCNC2)COc1c(C)cccc1C
• InChI: InChI=1S/C18H25N5O/c1-11-5-4-6-12(2)16(11)24-10-13(3)21-17-14-7-8-20-9-15(14)22-18(19)23-17/h4-6,13,20H,7-10H2,1-3H3,(H3,19,21,22,23)
• InChIKey: DJERMENRYNCZBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[1-(2,6-dimethylphenoxy)propan-2-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[1-(2,6-dimethylphenoxy)propan-2-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~4~-[2-(2,6-dimethylphenoxy)-1-methylethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.325068
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.39050037
• LogD (pH = 7.4): 2.1182399
• Log P: 2.7340078
• Molar Refractivity: 98.9648 cm^3
• Polarizability: 36.380737 Å^3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.83
• LOG S: -3.0
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 5