2-cyclopropyl-5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 680055
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: C(=O)(N1C(c2cc(OC)ccc2)CCC1)c1c(nc(nc1)C1CC1)O
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C19H21N3O3/c1-25-14-5-2-4-13(10-14)16-6-3-9-22(16)19(24)15-11-20-17(12-7-8-12)21-18(15)23/h2,4-5,10-12,16H,3,6-9H2,1H3,(H,20,21,23)
• InChIKey: SIMDFEBMFCQPDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.884476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4812279
• LogD (pH = 7.4): 3.4810932
• Log P: 3.4812315
• Molar Refractivity: 94.1991 cm^3
• Polarizability: 35.46663 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.95
• LOG S: -2.49
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4