2-[2-(cyclopropylmethyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase ID: 400648
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)c1cc(=O)c(c[nH]1)OC)CC2
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C18H20N4O4/c1-26-15-8-19-12(7-14(15)23)18(25)22-5-4-11-13(9-22)20-16(21-17(11)24)6-10-2-3-10/h7-8,10H,2-6,9H2,1H3,(H,19,23)(H,20,21,24)
• InChIKey: PZSFVZRCXJTJNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(cyclopropylmethyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-[2-(cyclopropylmethyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-methoxy-1H-pyridin-4-one
• Synonyms: 2-(cyclopropylmethyl)-7-[(5-methoxy-4-oxo-1,4-dihydropyridin-2-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.910704
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.537297
• LogD (pH = 7.4): -0.54932636
• Log P: -0.5371381
• Molar Refractivity: 96.3069 cm^3
• Polarizability: 35.369278 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.97
• LOG S: -2.28
• Polar Surface Area: 108.15 Å^2
• Rotatable Bonds: 4