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

• ChemBase ID: 687081
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)CC2CC2)CC1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C19H22N4O3/c1-10-7-11(2)20-18(25)16(10)19(26)23-6-5-13-14(9-23)21-15(22-17(13)24)8-12-3-4-12/h7,12H,3-6,8-9H2,1-2H3,(H,20,25)(H,21,22,24)
• InChIKey: IZJSCNBNVCCMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.181572
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2550676
• LogD (pH = 7.4): -0.26128656
• Log P: -0.25498033
• Molar Refractivity: 98.8873 cm^3
• Polarizability: 36.47428 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.58
• LOG S: -2.28
• Polar Surface Area: 98.92 Å^2
• Rotatable Bonds: 3