2-{[(3-methoxyphenyl)methyl](methyl)amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 440390
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1([nH]c(=O)c2c(n1)CNCC2)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(c1nc2CNCCc2c(=O)[nH]1)C
• InChI: InChI=1S/C16H20N4O2/c1-20(10-11-4-3-5-12(8-11)22-2)16-18-14-9-17-7-6-13(14)15(21)19-16/h3-5,8,17H,6-7,9-10H2,1-2H3,(H,18,19,21)
• InChIKey: MWMNYPXLAHDTNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-methoxyphenyl)methyl](methyl)amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-{[(3-methoxyphenyl)methyl](methyl)amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-[(3-methoxybenzyl)(methyl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Log P: 0.39625496
• Molar Refractivity: 85.714 cm^3
• Polarizability: 32.318874 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.073147
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.912661
• LogD (pH = 7.4): -0.19621736

供应商提供(Chembridge)

• Log P: 1.83
• LOG S: -2.95
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2