N-[1-(1H-imidazol-2-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 781816
• Molecular Formular: C18H19N7O
• Molecular Mass: 349.38976
• Monoisotopic Mass: 349.16510826
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(NC(c3ncc[nH]3)C)ncn2)CC1
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2NC(c1ncc[nH]1)C
• InChI: InChI=1S/C18H19N7O/c1-12(16-20-6-7-21-16)24-17-14-4-8-25(10-15(14)22-11-23-17)18(26)13-3-2-5-19-9-13/h2-3,5-7,9,11-12H,4,8,10H2,1H3,(H,20,21)(H,22,23,24)
• InChIKey: VTGRTMWSRDFIGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-2-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[1-(1H-imidazol-2-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[1-(1H-imidazol-2-yl)ethyl]-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.540692
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3296426
• LogD (pH = 7.4): 0.26928347
• Log P: 0.29105842
• Molar Refractivity: 98.7328 cm^3
• Polarizability: 36.107685 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.06
• LOG S: -2.15
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 4