2-(ethylamino)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidine-5-carboxamide

• ChemBase ID: 818460
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: C(=O)(c1cnc(nc1)NCC)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H21N5O3/c1-3-17-16-18-6-12(7-19-16)15(22)20-14-9-23-8-11(14)5-13-4-10(2)21-24-13/h4,6-7,11,14H,3,5,8-9H2,1-2H3,(H,20,22)(H,17,18,19)/t11-,14+/m1/s1
• InChIKey: PFQVYLGYXRBSCH-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7862015
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.14873911
• LogD (pH = 7.4): -0.14864564
• Log P: -0.1486443
• Molar Refractivity: 90.3733 cm^3
• Polarizability: 32.79655 Å^3
• Polar Surface Area: 102.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.4
• LOG S: -2.58
• Polar Surface Area: 102.17 Å^2
• Rotatable Bonds: 6