2-{3-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]piperidin-1-yl}acetamide

• ChemBase ID: 517985
• Molecular Formular: C18H28N6O2
• Molecular Mass: 360.45392
• Monoisotopic Mass: 360.22737417
• SMILES: c12c(nc(nc1CN(C(=O)C1CN(CC(=O)N)CCC1)CC2)C)N(C)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C18H28N6O2/c1-12-20-15-10-24(8-6-14(15)17(21-12)22(2)3)18(26)13-5-4-7-23(9-13)11-16(19)25/h13H,4-11H2,1-3H3,(H2,19,25)
• InChIKey: FEHXLPQIEWGIFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: 2-{3-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]piperidin-1-yl}acetamide
• Synonyms: 2-(3-{[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}piperidin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.825637
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9848397
• LogD (pH = 7.4): -0.2123973
• Log P: 0.12194927
• Molar Refractivity: 101.1692 cm^3
• Polarizability: 37.890404 Å^3
• Polar Surface Area: 95.66 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: -0.24
• LOG S: -2.93
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 4