2-(2-methyl-1,3-thiazol-4-yl)-5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 755038
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2CC(CC2)COCCC)cn1)O
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C17H22N4O3S/c1-3-6-24-9-12-4-5-21(8-12)17(23)13-7-18-15(20-16(13)22)14-10-25-11(2)19-14/h7,10,12H,3-6,8-9H2,1-2H3,(H,18,20,22)
• InChIKey: LULAGEQCQWAJSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-(2-methyl-1,3-thiazol-4-yl)-5-{[3-(propoxymethyl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.584894
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6337073
• LogD (pH = 7.4): 2.6334352
• Log P: 2.6337109
• Molar Refractivity: 106.443 cm^3
• Polarizability: 36.573853 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.34
• LOG S: -3.44
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 6