4-[3-(propoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine

• ChemBase ID: 749992
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: c1(nc(nc2c1CCNC2)N)N1CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)c1nc(N)nc2c1CCNC2
• InChI: InChI=1S/C15H25N5O/c1-2-7-21-10-11-4-6-20(9-11)14-12-3-5-17-8-13(12)18-15(16)19-14/h11,17H,2-10H2,1H3,(H2,16,18,19)
• InChIKey: DBBKOKGXKKJRRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(propoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(propoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• Synonyms: 4-[3-(propoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.321629
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1578189
• LogD (pH = 7.4): 0.56871754
• Log P: 1.1799114
• Molar Refractivity: 86.0125 cm^3
• Polarizability: 31.755491 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.34
• LOG S: -0.61
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5