2-(dimethylamino)-7-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 645750
• Molecular Formular: C13H18N8O2S
• Molecular Mass: 350.39942
• Monoisotopic Mass: 350.12734286
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)CSc1n(nnn1)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)CSc1nnnn1C
• InChI: InChI=1S/C13H18N8O2S/c1-19(2)12-14-9-6-21(5-4-8(9)11(23)15-12)10(22)7-24-13-16-17-18-20(13)3/h4-7H2,1-3H3,(H,14,15,23)
• InChIKey: WIJLKPBQQKPXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-7-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(dimethylamino)-7-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]acetyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-(dimethylamino)-7-{[(1-methyl-1H-tetrazol-5-yl)thio]acetyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.00624
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2007406
• LogD (pH = 7.4): -1.1876276
• Log P: -1.1778822
• Molar Refractivity: 103.5594 cm^3
• Polarizability: 33.229927 Å^3
• Polar Surface Area: 108.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.2
• LOG S: -2.89
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 4