(1R,2S)-2-{[2-amino-6-(propan-2-yl)pyrimidin-4-yl]amino}cyclopentane-1-carboxamide

• ChemBase ID: 832422
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: n1c(cc(nc1N)C(C)C)N[C@@H]1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCC[C@@H]1Nc1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C13H21N5O/c1-7(2)10-6-11(18-13(15)17-10)16-9-5-3-4-8(9)12(14)19/h6-9H,3-5H2,1-2H3,(H2,14,19)(H3,15,16,17,18)/t8-,9+/m1/s1
• InChIKey: SRLXBYAZJSWNHK-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-{[2-amino-6-(propan-2-yl)pyrimidin-4-yl]amino}cyclopentane-1-carboxamide
• IUPAC Traditional name: (1R,2S)-2-[(2-amino-6-isopropylpyrimidin-4-yl)amino]cyclopentane-1-carboxamide
• Synonyms: (1R*,2S*)-2-[(2-amino-6-isopropylpyrimidin-4-yl)amino]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9518795
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.51068914
• LogD (pH = 7.4): 0.7464408
• Log P: 1.2681347
• Molar Refractivity: 75.9902 cm^3
• Polarizability: 27.807796 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.23
• LOG S: -1.7
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 4