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

• ChemBase ID: 685077
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: c12c(nc(nc1CN(C(=O)CN1CCCC1)CC2)C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)C)CN1CCCC1
• InChI: InChI=1S/C16H25N5O/c1-12-17-14-10-21(15(22)11-20-7-4-5-8-20)9-6-13(14)16(18-12)19(2)3/h4-11H2,1-3H3
• InChIKey: AXPHIXGHSLIELA-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-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyrrolidin-1-yl)ethanone
• Synonyms: N,N,2-trimethyl-7-(1-pyrrolidinylacetyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2970642
• LogD (pH = 7.4): 0.5546318
• Log P: 1.0849946
• Molar Refractivity: 88.6601 cm^3
• Polarizability: 32.973225 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.0
• LOG S: -2.27
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3