4-[2-(1H-imidazol-1-ylmethyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine

• ChemBase ID: 649780
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: c1(nc(nc(c1)OC)N)N1C(Cn2cncc2)CCC1
• Canonical SMILES: COc1cc(nc(n1)N)N1CCCC1Cn1cncc1
• InChI: InChI=1S/C13H18N6O/c1-20-12-7-11(16-13(14)17-12)19-5-2-3-10(19)8-18-6-4-15-9-18/h4,6-7,9-10H,2-3,5,8H2,1H3,(H2,14,16,17)
• InChIKey: IOPILCHVKSNNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-imidazol-1-ylmethyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine
• IUPAC Traditional name: 4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine
• Synonyms: 4-[2-(1H-imidazol-1-ylmethyl)-1-pyrrolidinyl]-6-methoxy-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.34899
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4115367
• LogD (pH = 7.4): 1.2335793
• Log P: 1.4113747
• Molar Refractivity: 78.0392 cm^3
• Polarizability: 28.173779 Å^3
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -2.44
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 4