(3R,4R)-3,4-dimethyl-1-[2-(methylamino)pyrimidine-5-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 556651
• Molecular Formular: C12H18N4O2
• Molecular Mass: 250.29692
• Monoisotopic Mass: 250.14297584
• SMILES: N1(C(=O)c2cnc(nc2)NC)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C12H18N4O2/c1-8-6-16(7-12(8,2)18)10(17)9-4-14-11(13-3)15-5-9/h4-5,8,18H,6-7H2,1-3H3,(H,13,14,15)/t8-,12+/m1/s1
• InChIKey: XSIMTOSDYRVEOK-PELKAZGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3,4-dimethyl-1-[2-(methylamino)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3,4-dimethyl-1-[2-(methylamino)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3,4-dimethyl-1-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3535795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.48280162
• LogD (pH = 7.4): -0.4827091
• Log P: -0.4827079
• Molar Refractivity: 69.6474 cm^3
• Polarizability: 25.34566 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.66
• LOG S: -0.92
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2