2-(dimethylamino)-N-[(2-methylphenyl)methyl]-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase ID: 625340
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)NCc1c(C)cccc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)NCc1ccccc1C
• InChI: InChI=1S/C18H23N5O2/c1-12-6-4-5-7-13(12)10-19-18(25)23-9-8-14-15(11-23)20-17(22(2)3)21-16(14)24/h4-7H,8-11H2,1-3H3,(H,19,25)(H,20,21,24)
• InChIKey: MGIFVXAJTJEATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-[(2-methylphenyl)methyl]-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC Traditional name: 2-(dimethylamino)-N-[(2-methylphenyl)methyl]-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• Synonyms: 2-(dimethylamino)-N-(2-methylbenzyl)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8617121
• LogD (pH = 7.4): 0.88505936
• Log P: 0.8949689
• Molar Refractivity: 97.4313 cm^3
• Polarizability: 36.07942 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.57
• LOG S: -3.03
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 3