1-(2-{[2-(3-methylthiophen-2-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 779746
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: n1c(N2CC(CC2)O)ccnc1NCCc1c(ccs1)C
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCCc1sccc1C
• InChI: InChI=1S/C15H20N4OS/c1-11-5-9-21-13(11)2-6-16-15-17-7-3-14(18-15)19-8-4-12(20)10-19/h3,5,7,9,12,20H,2,4,6,8,10H2,1H3,(H,16,17,18)
• InChIKey: KXQICMRARDFBAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[2-(3-methylthiophen-2-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(2-{[2-(3-methylthiophen-2-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• Synonyms: 1-(2-{[2-(3-methyl-2-thienyl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789049
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3624063
• LogD (pH = 7.4): 2.4343286
• Log P: 2.601338
• Molar Refractivity: 87.8722 cm^3
• Polarizability: 31.69713 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.78
• LOG S: -3.79
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5