1-(3-{[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one

• ChemBase ID: 581607
• Molecular Formular: C16H26N6O
• Molecular Mass: 318.41724
• Monoisotopic Mass: 318.21680948
• SMILES: n1c(nc2c(c1NCCCN1C(=O)CCC1)CCNC2)N(C)C
• Canonical SMILES: O=C1CCCN1CCCNc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C16H26N6O/c1-21(2)16-19-13-11-17-8-6-12(13)15(20-16)18-7-4-10-22-9-3-5-14(22)23/h17H,3-11H2,1-2H3,(H,18,19,20)
• InChIKey: VOGDRSIBKCMUKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
• Synonyms: 1-(3-{[2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2166505
• LogD (pH = 7.4): -0.49162966
• Log P: 0.11601178
• Molar Refractivity: 93.6906 cm^3
• Polarizability: 34.121883 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -2.25
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 6