1-(2-methyl-7-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidine

• ChemBase ID: 635962
• Molecular Formular: C18H20N8O
• Molecular Mass: 364.4044
• Monoisotopic Mass: 364.1760073
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)c1cc3n(nnn3)cc1)CC2)N1CCCC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N1CCCC1)C(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C18H20N8O/c1-12-19-15-11-25(8-5-14(15)17(20-12)24-6-2-3-7-24)18(27)13-4-9-26-16(10-13)21-22-23-26/h4,9-10H,2-3,5-8,11H2,1H3
• InChIKey: XTQFZFQNNCIQNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-7-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidine
• IUPAC Traditional name: 1-(2-methyl-7-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidine
• Synonyms: 2-methyl-4-pyrrolidin-1-yl-7-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.700715
• LogD (pH = 7.4): 1.8737305
• Log P: 1.8764527
• Molar Refractivity: 113.9944 cm^3
• Polarizability: 36.56272 Å^3
• Polar Surface Area: 92.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.85
• LOG S: -2.44
• Polar Surface Area: 92.41 Å^2
• Rotatable Bonds: 2