1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-5-phenylpentan-1-one

• ChemBase ID: 397144
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c12c(nc(nc1CN(C(=O)CCCCc1ccccc1)CC2)C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)C)CCCCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-16-22-19-15-25(14-13-18(19)21(23-16)24(2)3)20(26)12-8-7-11-17-9-5-4-6-10-17/h4-6,9-10H,7-8,11-15H2,1-3H3
• InChIKey: WDPCPYFLXXAJQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-5-phenylpentan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-5-phenylpentan-1-one
• Synonyms: N,N,2-trimethyl-7-(5-phenylpentanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6919897
• LogD (pH = 7.4): 3.883311
• Log P: 3.8863926
• Molar Refractivity: 106.215 cm^3
• Polarizability: 39.847977 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.34
• LOG S: -4.62
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6