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

• ChemBase ID: 596250
• Molecular Formular: C17H17N5OS
• Molecular Mass: 339.41478
• Monoisotopic Mass: 339.11538119
• SMILES: [nH]1c(=O)c2c(nc1NCc1nc(cs1)c1ccccc1)CNCC2
• Canonical SMILES: O=c1[nH]c(NCc2scc(n2)c2ccccc2)nc2c1CCNC2
• InChI: InChI=1S/C17H17N5OS/c23-16-12-6-7-18-8-13(12)21-17(22-16)19-9-15-20-14(10-24-15)11-4-2-1-3-5-11/h1-5,10,18H,6-9H2,(H2,19,21,22,23)
• InChIKey: ORYZSYNEESOMMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.100433
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2499284
• LogD (pH = 7.4): 0.4647442
• Log P: 1.0696388
• Molar Refractivity: 93.2557 cm^3
• Polarizability: 36.67927 Å^3
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.69
• LOG S: -3.97
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4