2-(dimethylamino)-7-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 627782
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)N(C)C)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C)C
• InChI: InChI=1S/C16H21N5O3/c1-5-12-17-9(2)13(24-12)15(23)21-7-6-10-11(8-21)18-16(20(3)4)19-14(10)22/h5-8H2,1-4H3,(H,18,19,22)
• InChIKey: LBNCKPLDWJYGRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-7-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(dimethylamino)-7-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-(dimethylamino)-7-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006261
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.58906335
• LogD (pH = 7.4): -0.57182944
• Log P: -0.56201845
• Molar Refractivity: 89.1206 cm^3
• Polarizability: 32.570034 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.13
• LOG S: -1.96
• Polar Surface Area: 95.33 Å^2
• Rotatable Bonds: 3