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

• ChemBase ID: 766386
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NC(COC)C)CC1
• Canonical SMILES: COCC(Nc1ncnc2c1CCN(C2)C(=O)c1cccnc1)C
• InChI: InChI=1S/C17H21N5O2/c1-12(10-24-2)21-16-14-5-7-22(9-15(14)19-11-20-16)17(23)13-4-3-6-18-8-13/h3-4,6,8,11-12H,5,7,9-10H2,1-2H3,(H,19,20,21)
• InChIKey: UGCHOGAEMSMFQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methoxypropan-2-yl)-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(1-methoxypropan-2-yl)-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-(2-methoxy-1-methylethyl)-7-(3-pyridinylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.735184
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.38619897
• LogD (pH = 7.4): 0.41238284
• Log P: 0.41272414
• Molar Refractivity: 92.8068 cm^3
• Polarizability: 34.076393 Å^3
• Polar Surface Area: 80.24 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: -0.58
• LOG S: -2.4
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5