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

• ChemBase ID: 671316
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)N(Cc1ccccc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-27(14-15-5-3-2-4-6-15)22-18-11-12-24-13-19(18)25-21(26-22)17-9-7-16(8-10-17)20(23)28/h2-10,24H,11-14H2,1H3,(H2,23,28)
• InChIKey: NOZDNDFCASDXQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997671
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.89655143
• LogD (pH = 7.4): 2.6518235
• Log P: 3.445378
• Molar Refractivity: 122.6019 cm^3
• Polarizability: 42.30663 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.45
• LOG S: -4.01
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5