2-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase ID: 606662
• Molecular Formular: C17H18N8O2
• Molecular Mass: 366.37722
• Monoisotopic Mass: 366.15527186
• SMILES: C(=O)(c1c(cc(n2nnnc2)cc1)O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: Oc1cc(ccc1C(=O)N1CCc2c(C1)ncnc2N(C)C)n1cnnn1
• InChI: InChI=1S/C17H18N8O2/c1-23(2)16-12-5-6-24(8-14(12)18-9-19-16)17(27)13-4-3-11(7-15(13)26)25-10-20-21-22-25/h3-4,7,9-10,26H,5-6,8H2,1-2H3
• InChIKey: OAPXUQNXZXCZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9952765
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.2577025
• LogD (pH = 7.4): 1.1821779
• Log P: 1.2799218
• Molar Refractivity: 102.652 cm^3
• Polarizability: 36.5734 Å^3
• Polar Surface Area: 113.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.44
• LOG S: -2.23
• Polar Surface Area: 113.16 Å^2
• Rotatable Bonds: 3