N-(4,5-dimethyl-3-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}thiophen-2-yl)-2-methylpropanamide

• ChemBase ID: 731404
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c1(c(sc(c1C)C)NC(=O)C(C)C)C(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: O=C(C(C)C)Nc1sc(c(c1C(=O)N1CCc2c(C1)nc[nH]c2=O)C)C
• InChI: InChI=1S/C18H22N4O3S/c1-9(2)15(23)21-17-14(10(3)11(4)26-17)18(25)22-6-5-12-13(7-22)19-8-20-16(12)24/h8-9H,5-7H2,1-4H3,(H,21,23)(H,19,20,24)
• InChIKey: NHRCWCQPJWXSES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,5-dimethyl-3-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}thiophen-2-yl)-2-methylpropanamide
• IUPAC Traditional name: N-(4,5-dimethyl-3-{4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}thiophen-2-yl)-2-methylpropanamide
• Synonyms: N-{4,5-dimethyl-3-[(4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)carbonyl]-2-thienyl}-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.327833
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5461023
• LogD (pH = 7.4): 2.5416205
• Log P: 2.5461657
• Molar Refractivity: 101.9436 cm^3
• Polarizability: 37.131275 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: 2.04
• LOG S: -3.67
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3