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

• ChemBase ID: 674780
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)CCC(C)C)CC2)N(C)C
• Canonical SMILES: CC(CCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)C
• InChI: InChI=1S/C20H27N5O/c1-14(2)5-6-18(26)25-12-9-16-17(13-25)22-19(23-20(16)24(3)4)15-7-10-21-11-8-15/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3
• InChIKey: AFJNCUKCYORQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-methylpentan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-methylpentan-1-one
• Synonyms: N,N-dimethyl-7-(4-methylpentanoyl)-2-(4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1987283
• LogD (pH = 7.4): 3.226149
• Log P: 3.226509
• Molar Refractivity: 114.6974 cm^3
• Polarizability: 39.78526 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.5
• LOG S: -3.91
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5