7-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 843465
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)C)CC2)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1oc(c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)C)C)CC
• InChI: InChI=1S/C19H26N4O3/c1-5-22(6-2)10-14-9-16(12(3)26-14)19(25)23-8-7-15-17(11-23)20-13(4)21-18(15)24/h9H,5-8,10-11H2,1-4H3,(H,20,21,24)
• InChIKey: HBSYJXUILJQLFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-{5-[(diethylamino)methyl]-2-methyl-3-furoyl}-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.25817
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3274214
• LogD (pH = 7.4): -0.55921775
• Log P: 0.04056068
• Molar Refractivity: 101.587 cm^3
• Polarizability: 37.524075 Å^3
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.49
• LOG S: -3.09
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 5