2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid

• ChemBase ID: 768358
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: c1(N2C[C@@H]([C@H](C2)N)CCC)nc(C(=O)O)cc(n1)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1nc(C)cc(n1)C(=O)O
• InChI: InChI=1S/C13H20N4O2/c1-3-4-9-6-17(7-10(9)14)13-15-8(2)5-11(16-13)12(18)19/h5,9-10H,3-4,6-7,14H2,1-2H3,(H,18,19)/t9-,10-/m0/s1
• InChIKey: JQQXCJGMHGVREY-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
• Synonyms: 2-[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2766237
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.75240606
• LogD (pH = 7.4): -0.7330139
• Log P: -0.7325878
• Molar Refractivity: 72.7074 cm^3
• Polarizability: 27.493565 Å^3
• Polar Surface Area: 92.34 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: 3.11
• LOG S: -3.78
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4