N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2-methyl-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase ID: 658851
• Molecular Formular: C17H24N6
• Molecular Mass: 312.41266
• Monoisotopic Mass: 312.2062448
• SMILES: n1(c(cnc1)CNc1nc(nc(c1)C1CNCCC1)C)C1CC1
• Canonical SMILES: Cc1nc(NCc2cncn2C2CC2)cc(n1)C1CCCNC1
• InChI: InChI=1S/C17H24N6/c1-12-21-16(13-3-2-6-18-8-13)7-17(22-12)20-10-15-9-19-11-23(15)14-4-5-14/h7,9,11,13-14,18H,2-6,8,10H2,1H3,(H,20,21,22)
• InChIKey: XHGFIXVKTGSKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• Synonyms: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2-methyl-6-piperidin-3-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.26713
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8235836
• LogD (pH = 7.4): -1.116119
• Log P: 1.1876574
• Molar Refractivity: 92.2759 cm^3
• Polarizability: 34.32745 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -1.01
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5