N-[(3-chlorophenyl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 560000
• Molecular Formular: C20H18ClN5O
• Molecular Mass: 379.84282
• Monoisotopic Mass: 379.1199879
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CNc1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C20H18ClN5O/c21-16-5-1-3-14(9-16)10-23-19-17-6-8-26(12-18(17)24-13-25-19)20(27)15-4-2-7-22-11-15/h1-5,7,9,11,13H,6,8,10,12H2,(H,23,24,25)
• InChIKey: HPJAALQESXGJGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-(3-chlorobenzyl)-7-(3-pyridinylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.1767
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3448133
• LogD (pH = 7.4): 2.3712971
• Log P: 2.3716424
• Molar Refractivity: 106.7619 cm^3
• Polarizability: 39.303555 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -3.34
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4