N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 786062
• Molecular Formular: C17H20N8S
• Molecular Mass: 368.4593
• Monoisotopic Mass: 368.15316368
• SMILES: c1(n(nnn1)C)SCCNc1nc(nc2c1CCNC2)c1ccccc1
• Canonical SMILES: Cn1nnnc1SCCNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C17H20N8S/c1-25-17(22-23-24-25)26-10-9-19-16-13-7-8-18-11-14(13)20-15(21-16)12-5-3-2-4-6-12/h2-6,18H,7-11H2,1H3,(H,19,20,21)
• InChIKey: HCPYKTVBSXBHAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.811275
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.037596617
• LogD (pH = 7.4): 1.7179267
• Log P: 2.51909
• Molar Refractivity: 128.6771 cm^3
• Polarizability: 39.369762 Å^3
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.91
• LOG S: -1.66
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 6