7-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 748532
• Molecular Formular: C18H19N7O2
• Molecular Mass: 365.38916
• Monoisotopic Mass: 365.16002288
• SMILES: c1(nnn(c1)CCN)C(=O)N1Cc2c(c(=O)[nH]c(n2)c2ccccc2)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C18H19N7O2/c19-7-9-25-11-15(22-23-25)18(27)24-8-6-13-14(10-24)20-16(21-17(13)26)12-4-2-1-3-5-12/h1-5,11H,6-10,19H2,(H,20,21,26)
• InChIKey: FGEAIIMDIKVDPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.914129
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.134543
• LogD (pH = 7.4): -2.161889
• Log P: -0.94901145
• Molar Refractivity: 111.5152 cm^3
• Polarizability: 36.9872 Å^3
• Polar Surface Area: 118.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.02
• LOG S: -2.3
• Polar Surface Area: 122.79 Å^2
• Rotatable Bonds: 4