(3S,4R)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase ID: 783898
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C17H22N4O2S/c1-3-18-17-19-8-12(9-20-17)16(23)21-6-4-13(14(22)10-21)15-11(2)5-7-24-15/h5,7-9,13-14,22H,3-4,6,10H2,1-2H3,(H,18,19,20)/t13-,14-/m1/s1
• InChIKey: AMRJNRVSFCWTMV-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.316353
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5565549
• LogD (pH = 7.4): 1.5566409
• Log P: 1.556642
• Molar Refractivity: 96.5389 cm^3
• Polarizability: 35.344307 Å^3
• Polar Surface Area: 78.35 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: 1.69
• LOG S: -3.17
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4