N-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase ID: 569135
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: n1c(N2C[C@H](NC(=O)C3CCOCC3)[C@H](C2)CCC)cc(nc1N)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H29N5O2/c1-3-4-14-10-23(16-9-12(2)20-18(19)22-16)11-15(14)21-17(24)13-5-7-25-8-6-13/h9,13-15H,3-8,10-11H2,1-2H3,(H,21,24)(H2,19,20,22)/t14-,15-/m0/s1
• InChIKey: ZZBDYLFRXCMHQW-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(2-amino-6-methyl-4-pyrimidinyl)-4-propyl-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.343836
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.34626153
• LogD (pH = 7.4): 0.7977973
• Log P: 1.4929985
• Molar Refractivity: 99.0316 cm^3
• Polarizability: 36.98288 Å^3
• Polar Surface Area: 93.37 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: 1.97
• LOG S: -3.42
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5