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

• ChemBase ID: 845518
• Molecular Formular: C21H20ClN5O
• Molecular Mass: 393.8694
• Monoisotopic Mass: 393.13563797
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C21H20ClN5O/c1-14(28)27-10-8-17-19(13-27)25-21(18-7-2-3-9-23-18)26-20(17)24-12-15-5-4-6-16(22)11-15/h2-7,9,11H,8,10,12-13H2,1H3,(H,24,25,26)
• InChIKey: JFMTWTNKIIFUHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -3.9

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.991741
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.459013
• LogD (pH = 7.4): 3.4604623
• Log P: 3.4604807
• Molar Refractivity: 121.1305 cm^3
• Polarizability: 42.039085 Å^3
• Polar Surface Area: 71.01 Å^2