N-(2H-1,3-benzodioxol-5-ylmethyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 767142
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCc1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(cc1)c1nc(NCc2ccc3c(c2)OCO3)c2c(n1)CNCC2
• InChI: InChI=1S/C21H20N4O2/c1-2-4-15(5-3-1)20-24-17-12-22-9-8-16(17)21(25-20)23-11-14-6-7-18-19(10-14)27-13-26-18/h1-7,10,22H,8-9,11-13H2,(H,23,24,25)
• InChIKey: WTXHDFZZAXFKJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.040516
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1532865
• LogD (pH = 7.4): 2.9087913
• Log P: 3.7090127
• Molar Refractivity: 115.0556 cm^3
• Polarizability: 40.087627 Å^3
• Polar Surface Area: 68.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.28
• LOG S: -2.77
• Polar Surface Area: 68.3 Å^2
• Rotatable Bonds: 4