2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 769021
• Molecular Formular: C16H22N6
• Molecular Mass: 298.38608
• Monoisotopic Mass: 298.19059473
• SMILES: n1c(N2CCC(c3n(CC4CC4)ccn3)CC2)nccc1N
• Canonical SMILES: Nc1ccnc(n1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C16H22N6/c17-14-3-6-19-16(20-14)21-8-4-13(5-9-21)15-18-7-10-22(15)11-12-1-2-12/h3,6-7,10,12-13H,1-2,4-5,8-9,11H2,(H2,17,19,20)
• InChIKey: DLKUXDZEEHLDQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: 2-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: 2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.33857617
• LogD (pH = 7.4): 1.5551695
• Log P: 1.8806472
• Molar Refractivity: 88.1412 cm^3
• Polarizability: 32.1846 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -3.25
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 4