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

• ChemBase ID: 550690
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NC(CCc2occc2)C)CC1
• Canonical SMILES: CC(Nc1ncnc2c1CCN(C2)C(=O)c1cccnc1)CCc1ccco1
• InChI: InChI=1S/C21H23N5O2/c1-15(6-7-17-5-3-11-28-17)25-20-18-8-10-26(13-19(18)23-14-24-20)21(27)16-4-2-9-22-12-16/h2-5,9,11-12,14-15H,6-8,10,13H2,1H3,(H,23,24,25)
• InChIKey: MKXBQZMMLLYYDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.305172
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7942097
• LogD (pH = 7.4): 1.8213872
• Log P: 1.8217418
• Molar Refractivity: 108.2768 cm^3
• Polarizability: 39.756985 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -3.28
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6