(3R,4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 699961
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: N1(c2cc(ncn2)COC)C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: COCc1ncnc(c1)N1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C13H22N4O/c1-9(2)11-5-17(6-12(11)14)13-4-10(7-18-3)15-8-16-13/h4,8-9,11-12H,5-7,14H2,1-3H3/t11-,12+/m1/s1
• InChIKey: RDXUTNMQJYJNBK-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-isopropyl-1-[6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-isopropyl-1-[6-(methoxymethyl)-4-pyrimidinyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9535136
• LogD (pH = 7.4): -1.2887177
• Log P: 1.0716149
• Molar Refractivity: 72.5917 cm^3
• Polarizability: 27.73254 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.28
• LOG S: -0.26
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 4