(1R,3R)-N1-[5-(propan-2-yl)pyrimidin-4-yl]cyclopentane-1,3-diamine

• ChemBase ID: 574717
• Molecular Formular: C12H20N4
• Molecular Mass: 220.314
• Monoisotopic Mass: 220.16879666
• SMILES: c1(c(C(C)C)cncn1)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)Nc1ncncc1C(C)C
• InChI: InChI=1S/C12H20N4/c1-8(2)11-6-14-7-15-12(11)16-10-4-3-9(13)5-10/h6-10H,3-5,13H2,1-2H3,(H,14,15,16)/t9-,10-/m1/s1
• InChIKey: IYMPBIHUHNNBMC-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R)-N1-[5-(propan-2-yl)pyrimidin-4-yl]cyclopentane-1,3-diamine
• IUPAC Traditional name: (1R,3R)-N1-(5-isopropylpyrimidin-4-yl)cyclopentane-1,3-diamine
• Synonyms: (1R*,3R*)-N-(5-isopropylpyrimidin-4-yl)cyclopentane-1,3-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.159763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0235395
• LogD (pH = 7.4): -1.3573912
• Log P: 1.1502877
• Molar Refractivity: 67.117 cm^3
• Polarizability: 25.126123 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.58
• LOG S: -1.15
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3