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

• ChemBase ID: 416118
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(nc(nc2c1CCNC2)C)NCCC(c1occc1)c1ccccc1
• Canonical SMILES: Cc1nc(NCCC(c2ccco2)c2ccccc2)c2c(n1)CNCC2
• InChI: InChI=1S/C21H24N4O/c1-15-24-19-14-22-11-9-18(19)21(25-15)23-12-10-17(20-8-5-13-26-20)16-6-3-2-4-7-16/h2-8,13,17,22H,9-12,14H2,1H3,(H,23,24,25)
• InChIKey: VAPCKTGPHUORQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)-3-phenylpropyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[3-(furan-2-yl)-3-phenylpropyl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[3-(2-furyl)-3-phenylpropyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9791761
• LogD (pH = 7.4): 2.7170024
• Log P: 3.3208177
• Molar Refractivity: 104.9695 cm^3
• Polarizability: 39.180714 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.19
• LOG S: -3.46
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 6