N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-4-cyanooxane-4-carboxamide

• ChemBase ID: 702362
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: N1(c2nc(ncc2)N)C[C@@H]([C@@H](NC(=O)C2(C#N)CCOCC2)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1(CCOCC1)C#N)c1ccnc(n1)N)C
• InChI: InChI=1S/C18H26N6O2/c1-12(2)13-9-24(15-3-6-21-17(20)23-15)10-14(13)22-16(25)18(11-19)4-7-26-8-5-18/h3,6,12-14H,4-5,7-10H2,1-2H3,(H,22,25)(H2,20,21,23)/t13-,14+/m1/s1
• InChIKey: DRONGIQDVSGHIX-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-4-cyanooxane-4-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-isopropylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(2-amino-4-pyrimidinyl)-4-isopropyl-3-pyrrolidinyl]-4-cyanotetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.501067
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.30214092
• LogD (pH = 7.4): 0.76358926
• Log P: 1.0097345
• Molar Refractivity: 99.5852 cm^3
• Polarizability: 36.929756 Å^3
• Polar Surface Area: 117.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.87
• LOG S: -2.82
• Polar Surface Area: 117.16 Å^2
• Rotatable Bonds: 4