5-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridine-2,4-diol

• ChemBase ID: 519383
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1c(cc(nc1)O)O)CC2)N(C)C
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C17H22N6O3/c1-21(2)15-10-5-6-23(9-12(10)19-17(20-15)22(3)4)16(26)11-8-18-14(25)7-13(11)24/h7-8H,5-6,9H2,1-4H3,(H2,18,24,25)
• InChIKey: RVHTVDBDRFOKNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.829602
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.547273
• LogD (pH = 7.4): 2.0442617
• Log P: 2.1025472
• Molar Refractivity: 100.2292 cm^3
• Polarizability: 35.79092 Å^3
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.35
• LOG S: -1.97
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 3