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

• ChemBase ID: 627279
• Molecular Formular: C11H19N5
• Molecular Mass: 221.30206
• Monoisotopic Mass: 221.16404563
• SMILES: N1(c2nc(ccn2)N)C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: Nc1ccnc(n1)N1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C11H19N5/c1-7(2)8-5-16(6-9(8)12)11-14-4-3-10(13)15-11/h3-4,7-9H,5-6,12H2,1-2H3,(H2,13,14,15)/t8-,9+/m1/s1
• InChIKey: CWTVXCUXQHUIOW-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-yl]pyrimidin-4-amine
• Synonyms: 2-[(3R*,4S*)-3-amino-4-isopropyl-1-pyrrolidinyl]-4-pyrimidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.74
• LOG S: -1.29
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -2.3768265
• LogD (pH = 7.4): -1.4009873
• Log P: 0.9642263
• Molar Refractivity: 66.1932 cm^3
• Polarizability: 24.501463 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 2