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

• ChemBase ID: 565428
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: c12c(nc(nc1CN(C(=O)c1c(cc(nc1)O)O)CC2)C)N(C)C
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C16H19N5O3/c1-9-18-12-8-21(5-4-10(12)15(19-9)20(2)3)16(24)11-7-17-14(23)6-13(11)22/h6-7H,4-5,8H2,1-3H3,(H2,17,22,23)
• InChIKey: WJAQHKORZMENHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.806631
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8341092
• LogD (pH = 7.4): 2.007134
• Log P: 2.032894
• Molar Refractivity: 90.479 cm^3
• Polarizability: 32.72882 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.47
• LOG S: -0.8
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 2