1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-propoxyethan-1-one

• ChemBase ID: 618379
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C2)C(=O)COCCC)NC
• Canonical SMILES: CCCOCC(=O)N1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1
• InChI: InChI=1S/C18H27N5O3/c1-3-10-26-12-15(24)23-9-6-14-13(11-23)16(21-18(19-2)20-14)17(25)22-7-4-5-8-22/h3-12H2,1-2H3,(H,19,20,21)
• InChIKey: XJAAFONYSSCNJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-propoxyethan-1-one
• IUPAC Traditional name: 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-propoxyethanone
• Synonyms: N-methyl-6-(propoxyacetyl)-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.846114
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.23413132
• LogD (pH = 7.4): 0.23415141
• Log P: 0.23415166
• Molar Refractivity: 100.1746 cm^3
• Polarizability: 36.95914 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.77
• LOG S: -2.49
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6