2-methyl-7-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 690035
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1oc(cc1)CN1CCC(CC1)C)CC2
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C20H26N4O3/c1-13-5-8-23(9-6-13)11-15-3-4-18(27-15)20(26)24-10-7-16-17(12-24)21-14(2)22-19(16)25/h3-4,13H,5-12H2,1-2H3,(H,21,22,25)
• InChIKey: XQIDETMVDHSLJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.245355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0071573
• LogD (pH = 7.4): -0.25400126
• Log P: 0.20465772
• Molar Refractivity: 103.5082 cm^3
• Polarizability: 38.716225 Å^3
• Polar Surface Area: 78.15 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: 1.4
• LOG S: -3.1
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 3