1-(4-{[(3-methoxyphenyl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase ID: 336384
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C22H23N5O2/c1-15(28)27-11-9-18-20(14-27)25-22(19-8-3-4-10-23-19)26-21(18)24-13-16-6-5-7-17(12-16)29-2/h3-8,10,12H,9,11,13-14H2,1-2H3,(H,24,25,26)
• InChIKey: OTPMVSNZGJBPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(3-methoxyphenyl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[(3-methoxyphenyl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• Synonyms: 7-acetyl-N-(3-methoxybenzyl)-2-(2-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.989122
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6987407
• LogD (pH = 7.4): 2.70019
• Log P: 2.7002084
• Molar Refractivity: 122.7889 cm^3
• Polarizability: 42.693512 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -3.29
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5