4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-6-(propan-2-yloxy)pyrimidin-2-amine

• ChemBase ID: 487540
• Molecular Formular: C14H23N5O
• Molecular Mass: 277.36532
• Monoisotopic Mass: 277.19026038
• SMILES: n1c(N2C[C@H](C3CC3)[C@H](C2)N)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1nc(N)nc(c1)N1C[C@@H]([C@H](C1)N)C1CC1)C
• InChI: InChI=1S/C14H23N5O/c1-8(2)20-13-5-12(17-14(16)18-13)19-6-10(9-3-4-9)11(15)7-19/h5,8-11H,3-4,6-7,15H2,1-2H3,(H2,16,17,18)/t10-,11+/m1/s1
• InChIKey: UQRHYKNBPVLNEG-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-6-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC Traditional name: 4-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-6-isopropoxypyrimidin-2-amine
• Synonyms: 4-[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]-6-isopropoxy-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.343994
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4453158
• LogD (pH = 7.4): -0.7237518
• Log P: 1.7106696
• Molar Refractivity: 80.3351 cm^3
• Polarizability: 29.984 Å^3
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -1.78
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 4