1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase ID: 544399
• Molecular Formular: C16H25N9O
• Molecular Mass: 359.4294
• Monoisotopic Mass: 359.21820647
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)CCCn1nnnc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)N(C)C)CCCn1cnnn1
• InChI: InChI=1S/C16H25N9O/c1-22(2)15-12-7-9-24(10-13(12)18-16(19-15)23(3)4)14(26)6-5-8-25-11-17-20-21-25/h11H,5-10H2,1-4H3
• InChIKey: CCPQWIONGBHQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• Synonyms: N,N,N',N'-tetramethyl-7-[4-(1H-tetrazol-1-yl)butanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.13845858
• LogD (pH = 7.4): 0.39445478
• Log P: 0.4084329
• Molar Refractivity: 113.8702 cm^3
• Polarizability: 36.27825 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.1
• LOG S: -2.76
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6