(1R,3R)-N1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]cyclopentane-1,3-diamine

• ChemBase ID: 689263
• Molecular Formular: C13H22N4
• Molecular Mass: 234.34058
• Monoisotopic Mass: 234.18444672
• SMILES: c1(nc(nc(c1)C(C)C)C)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)Nc1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C13H22N4/c1-8(2)12-7-13(16-9(3)15-12)17-11-5-4-10(14)6-11/h7-8,10-11H,4-6,14H2,1-3H3,(H,15,16,17)/t10-,11-/m1/s1
• InChIKey: PNZLFDHBUJSPBT-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R)-N1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]cyclopentane-1,3-diamine
• IUPAC Traditional name: (1R,3R)-N1-(6-isopropyl-2-methylpyrimidin-4-yl)cyclopentane-1,3-diamine
• Synonyms: (1R*,3R*)-N-(6-isopropyl-2-methylpyrimidin-4-yl)cyclopentane-1,3-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.773834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.546457
• LogD (pH = 7.4): -0.7469665
• Log P: 1.8946304
• Molar Refractivity: 71.3435 cm^3
• Polarizability: 26.890324 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: 1.86
• LOG S: -1.49
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3