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

• ChemBase ID: 461750
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: [nH]1c(=O)c2c(nc1NCc1cc(c(c(c1)OC)OC)OC)CNCC2
• Canonical SMILES: COc1cc(CNc2nc3CNCCc3c(=O)[nH]2)cc(c1OC)OC
• InChI: InChI=1S/C17H22N4O4/c1-23-13-6-10(7-14(24-2)15(13)25-3)8-19-17-20-12-9-18-5-4-11(12)16(22)21-17/h6-7,18H,4-5,8-9H2,1-3H3,(H2,19,20,21,22)
• InChIKey: INVQEGNBCYJCKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1040125
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.4885373
• LogD (pH = 7.4): -0.77327627
• Log P: -0.16684626
• Molar Refractivity: 93.3457 cm^3
• Polarizability: 35.553013 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.43
• LOG S: -2.67
• Polar Surface Area: 97.5 Å^2
• Rotatable Bonds: 6