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

• ChemBase ID: 843780
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)C(C(=C)C)(C)C)CC2)N(C)C
• Canonical SMILES: CC(=C)C(C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)(C)C
• InChI: InChI=1S/C22H28N4O/c1-15(2)22(3,4)21(27)26-13-12-17-18(14-26)23-19(24-20(17)25(5)6)16-10-8-7-9-11-16/h7-11H,1,12-14H2,2-6H3
• InChIKey: YAKPZRCQBIUJAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2,2,3-trimethylbut-3-en-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2,2,3-trimethylbut-3-en-1-one
• Synonyms: N,N-dimethyl-2-phenyl-7-(2,2,3-trimethylbut-3-enoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8007526
• LogD (pH = 7.4): 4.834832
• Log P: 4.8352847
• Molar Refractivity: 121.1063 cm^3
• Polarizability: 42.297943 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.91
• LOG S: -5.2
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4