2-[2-(cyclopentylamino)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid

• ChemBase ID: 568713
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NC1CCCC1)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)NC1CCCC1)(C)C
• InChI: InChI=1S/C17H26N4O3/c1-17(2,15(22)23)13-11-18-16(19-12-5-3-4-6-12)20-14(13)21-7-9-24-10-8-21/h11-12H,3-10H2,1-2H3,(H,22,23)(H,18,19,20)
• InChIKey: KCJYOBUCOCFZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(cyclopentylamino)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• IUPAC Traditional name: 2-[2-(cyclopentylamino)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• Synonyms: 2-[2-(cyclopentylamino)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -1.96
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.0807678
• LogD (pH = 7.4): 0.43900546
• Log P: 1.103431
• Molar Refractivity: 93.475 cm^3
• Polarizability: 34.542614 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.7409377
• H Acceptors: 7