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

• ChemBase ID: 565497
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c12c(nc(nc1CN(C(=O)C(n1cccc1)CC)CC2)C)N(C)C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)C)n1cccc1
• InChI: InChI=1S/C18H25N5O/c1-5-16(22-9-6-7-10-22)18(24)23-11-8-14-15(12-23)19-13(2)20-17(14)21(3)4/h6-7,9-10,16H,5,8,11-12H2,1-4H3
• InChIKey: ZKAPXYVYBNJSAC-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]-2-(1H-pyrrol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyrrol-1-yl)butan-1-one
• Synonyms: N,N,2-trimethyl-7-[2-(1H-pyrrol-1-yl)butanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.586595
• LogD (pH = 7.4): 2.777893
• Log P: 2.7809741
• Molar Refractivity: 95.8624 cm^3
• Polarizability: 35.789165 Å^3
• Polar Surface Area: 54.26 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: 2.1
• LOG S: -3.38
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4