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

• ChemBase ID: 335755
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCc2ccncc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCc1ccncc1)c1cccnc1
• InChI: InChI=1S/C20H20N6O/c27-20(16-2-1-7-22-12-16)26-11-6-17-18(13-26)24-14-25-19(17)23-10-5-15-3-8-21-9-4-15/h1-4,7-9,12,14H,5-6,10-11,13H2,(H,23,24,25)
• InChIKey: QBCBRRDUAFAGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.268661
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.51883596
• LogD (pH = 7.4): 0.83239865
• Log P: 0.8385865
• Molar Refractivity: 104.5552 cm^3
• Polarizability: 38.29922 Å^3
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.08
• LOG S: -1.91
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 5