6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine

• ChemBase ID: 500659
• Molecular Formular: C15H23N7
• Molecular Mass: 301.39002
• Monoisotopic Mass: 301.20149377
• SMILES: n1c(N2CCC(c3n(ccn3)C(C)C)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C15H23N7/c1-10(2)22-8-5-18-14(22)11-3-6-21(7-4-11)13-9-12(16)19-15(17)20-13/h5,8-11H,3-4,6-7H2,1-2H3,(H4,16,17,19,20)
• InChIKey: VBUGJBDCJSFERL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]pyrimidine-2,4-diamine
• Synonyms: 6-[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.082485
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7841089
• LogD (pH = 7.4): 1.3259584
• Log P: 1.6389844
• Molar Refractivity: 90.3805 cm^3
• Polarizability: 32.213345 Å^3
• Polar Surface Area: 98.88 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: 0.73
• LOG S: -2.02
• Polar Surface Area: 98.88 Å^2
• Rotatable Bonds: 3