(2S,4R)-4-amino-1-(6-cyclopropylpyrimidin-4-yl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 605886
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: N1(c2cc(C3CC3)ncn2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1c1ncnc(c1)C1CC1)N
• InChI: InChI=1S/C14H21N5O/c1-2-16-14(20)12-5-10(15)7-19(12)13-6-11(9-3-4-9)17-8-18-13/h6,8-10,12H,2-5,7,15H2,1H3,(H,16,20)/t10-,12+/m1/s1
• InChIKey: DJQFEKSVGFZBNZ-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(6-cyclopropylpyrimidin-4-yl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(6-cyclopropylpyrimidin-4-yl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-(6-cyclopropylpyrimidin-4-yl)-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.106034
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.981318
• LogD (pH = 7.4): -1.8730478
• Log P: 0.2781023
• Molar Refractivity: 77.2689 cm^3
• Polarizability: 29.300083 Å^3
• Polar Surface Area: 84.14 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: -0.89
• LOG S: -1.76
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4