2-(dimethylamino)-7-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 608996
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)N(C)C)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C)C
• InChI: InChI=1S/C16H22N6O2S/c1-5-17-16-18-9(2)12(25-16)14(24)22-7-6-10-11(8-22)19-15(21(3)4)20-13(10)23/h5-8H2,1-4H3,(H,17,18)(H,19,20,23)
• InChIKey: MOQZRUBCYIMYBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006252
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.031790398
• LogD (pH = 7.4): 0.047766346
• Log P: 0.05755676
• Molar Refractivity: 98.8743 cm^3
• Polarizability: 35.582916 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.35
• LOG S: -2.85
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 4