5-{2-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 362442
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)C)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H22N6O3/c1-9-12(16(25)21-17(26)18-9)7-14(24)23-6-5-11-13(8-23)19-10(2)20-15(11)22(3)4/h5-8H2,1-4H3,(H2,18,21,25,26)
• InChIKey: KPKALAFWLOEXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{2-[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}-6-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.937774
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.13405362
• LogD (pH = 7.4): 0.05637576
• Log P: 0.06070784
• Molar Refractivity: 97.4583 cm^3
• Polarizability: 35.550587 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -2.25
• Polar Surface Area: 115.05 Å^2
• Rotatable Bonds: 3