N-{2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}acetamide

• ChemBase ID: 548277
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)CNC(=O)C)CC2)N(C)C
• Canonical SMILES: CC(=O)NCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C18H22N6O2/c1-12(25)20-10-16(26)24-9-6-14-15(11-24)21-17(22-18(14)23(2)3)13-4-7-19-8-5-13/h4-5,7-8H,6,9-11H2,1-3H3,(H,20,25)
• InChIKey: YDIWHXUTSDNFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}acetamide
• IUPAC Traditional name: N-{2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}acetamide
• Synonyms: N-{2-[4-(dimethylamino)-2-pyridin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.707275
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.36917606
• LogD (pH = 7.4): 0.39662114
• Log P: 0.39698362
• Molar Refractivity: 109.1234 cm^3
• Polarizability: 37.324577 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.12
• LOG S: -2.99
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 4