(3S,4S)-4-[(2-amino-5-methylpyrimidin-4-yl)amino]-1-(propan-2-yl)pyrrolidin-3-ol

• ChemBase ID: 830285
• Molecular Formular: C12H21N5O
• Molecular Mass: 251.32804
• Monoisotopic Mass: 251.17461032
• SMILES: n1c(N[C@H]2CN(C[C@@H]2O)C(C)C)c(cnc1N)C
• Canonical SMILES: CC(N1C[C@@H]([C@H](C1)O)Nc1nc(N)ncc1C)C
• InChI: InChI=1S/C12H21N5O/c1-7(2)17-5-9(10(18)6-17)15-11-8(3)4-14-12(13)16-11/h4,7,9-10,18H,5-6H2,1-3H3,(H3,13,14,15,16)/t9-,10-/m0/s1
• InChIKey: IMWOPDQTHUTBGD-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-[(2-amino-5-methylpyrimidin-4-yl)amino]-1-(propan-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-[(2-amino-5-methylpyrimidin-4-yl)amino]-1-isopropylpyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-[(2-amino-5-methylpyrimidin-4-yl)amino]-1-isopropylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.177868
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.40777
• LogD (pH = 7.4): -0.58641255
• Log P: 0.53018725
• Molar Refractivity: 73.7674 cm^3
• Polarizability: 26.898464 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.77
• LOG S: 0.46
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 3