N-[(3R,4S)-1-(6-aminopyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(piperidin-1-yl)acetamide

• ChemBase ID: 315489
• Molecular Formular: C18H30N6O
• Molecular Mass: 346.4704
• Monoisotopic Mass: 346.24810961
• SMILES: N1(c2cc(ncn2)N)C[C@@H]([C@H](C1)NC(=O)CN1CCCCC1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)CN1CCCCC1)c1ncnc(c1)N)C
• InChI: InChI=1S/C18H30N6O/c1-13(2)14-9-24(17-8-16(19)20-12-21-17)10-15(14)22-18(25)11-23-6-4-3-5-7-23/h8,12-15H,3-7,9-11H2,1-2H3,(H,22,25)(H2,19,20,21)/t14-,15+/m1/s1
• InChIKey: NHQHMCNTYQMXRR-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(6-aminopyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(piperidin-1-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-(6-aminopyrimidin-4-yl)-4-isopropylpyrrolidin-3-yl]-2-(piperidin-1-yl)acetamide
• Synonyms: N-[(3R*,4S*)-1-(6-amino-4-pyrimidinyl)-4-isopropyl-3-pyrrolidinyl]-2-(1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.215855
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1229165
• LogD (pH = 7.4): 0.84974307
• Log P: 1.440609
• Molar Refractivity: 101.5755 cm^3
• Polarizability: 37.874672 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -4.19
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5