4-(4-{[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase ID: 697564
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H24N6O2/c1-2-14-9-15(28-26-14)10-23-20-16-7-8-22-11-17(16)24-19(25-20)13-5-3-12(4-6-13)18(21)27/h3-6,15,22H,2,7-11H2,1H3,(H2,21,27)(H,23,24,25)
• InChIKey: LZCRMVITJNRJRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC Traditional name: 4-(4-{[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• Synonyms: 4-(4-{[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997946
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.27407667
• LogD (pH = 7.4): 1.489137
• Log P: 2.287665
• Molar Refractivity: 118.7217 cm^3
• Polarizability: 40.766827 Å^3
• Polar Surface Area: 114.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.87
• LOG S: -2.72
• Polar Surface Area: 114.52 Å^2
• Rotatable Bonds: 6