1-[N-methyl4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-amido]cyclopentane-1-carboxylic acid

• ChemBase ID: 705081
• Molecular Formular: C16H18N4O4S
• Molecular Mass: 362.40352
• Monoisotopic Mass: 362.10487608
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(C2(C(=O)O)CCCC2)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N(C1(CCCC1)C(=O)O)C
• InChI: InChI=1S/C16H18N4O4S/c1-9-18-11(8-25-9)12-17-7-10(13(21)19-12)14(22)20(2)16(15(23)24)5-3-4-6-16/h7-8H,3-6H2,1-2H3,(H,23,24)(H,17,19,21)
• InChIKey: MHJBKQDTWNMGEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[N-methyl4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-amido]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-[N-methyl4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-amido]cyclopentane-1-carboxylic acid
• Synonyms: 1-[{[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-5-yl]carbonyl}(methyl)amino]cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0703208
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.25691438
• LogD (pH = 7.4): -0.8592078
• Log P: 2.6592436
• Molar Refractivity: 101.1143 cm^3
• Polarizability: 34.632584 Å^3
• Polar Surface Area: 116.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.03
• LOG S: -3.18
• Polar Surface Area: 116.51 Å^2
• Rotatable Bonds: 4