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

• ChemBase ID: 730812
• Molecular Formular: C11H18N4O
• Molecular Mass: 222.28682
• Monoisotopic Mass: 222.14806122
• SMILES: c1(ncnc(c1)COC)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: COCc1ncnc(c1)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C11H18N4O/c1-16-6-10-5-11(14-7-13-10)15-9-3-2-8(12)4-9/h5,7-9H,2-4,6,12H2,1H3,(H,13,14,15)/t8-,9-/m1/s1
• InChIKey: FMEPLYXRSHBXGW-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.417873
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1733294
• LogD (pH = 7.4): -2.6430054
• Log P: -0.13747272
• Molar Refractivity: 63.9711 cm^3
• Polarizability: 24.054117 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.02
• LOG S: 0.2
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 4