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

• ChemBase ID: 621194
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n1c(nc2c(c1NCCCN1CCOCC1)CCNC2)c1cnccc1
• Canonical SMILES: O1CCN(CC1)CCCNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C19H26N6O/c1-3-15(13-20-5-1)18-23-17-14-21-7-4-16(17)19(24-18)22-6-2-8-25-9-11-26-12-10-25/h1,3,5,13,21H,2,4,6-12,14H2,(H,22,23,24)
• InChIKey: STMMKEAWVFVCHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(morpholin-4-yl)propyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[3-(morpholin-4-yl)propyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[3-(4-morpholinyl)propyl]-2-(3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.901953
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.2339523
• LogD (pH = 7.4): -0.09862349
• Log P: 0.8436373
• Molar Refractivity: 114.4782 cm^3
• Polarizability: 39.677414 Å^3
• Polar Surface Area: 75.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.41
• LOG S: -0.43
• Polar Surface Area: 75.2 Å^2
• Rotatable Bonds: 6