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

• ChemBase ID: 452196
• Molecular Formular: C18H17ClN4O
• Molecular Mass: 340.80678
• Monoisotopic Mass: 340.10908886
• SMILES: c1(oc(cc1)CNc1c2c(ncn1)CNCC2)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1ccc(o1)CNc1ncnc2c1CCNC2
• InChI: InChI=1S/C18H17ClN4O/c19-15-4-2-1-3-13(15)17-6-5-12(24-17)9-21-18-14-7-8-20-10-16(14)22-11-23-18/h1-6,11,20H,7-10H2,(H,21,22,23)
• InChIKey: RHPBAFRRAJSNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.559803
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4662663
• LogD (pH = 7.4): 2.1824234
• Log P: 2.7526712
• Molar Refractivity: 96.087 cm^3
• Polarizability: 37.04031 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -3.08
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4