N,N,4-trimethyl-6-(4-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase ID: 470331
• Molecular Formular: C17H27N7
• Molecular Mass: 329.44318
• Monoisotopic Mass: 329.2327939
• SMILES: n1c(nc(cc1N1CCC(NCc2n[nH]c(c2)C)CC1)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1CCC(CC1)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C17H27N7/c1-12-10-16(20-17(19-12)23(3)4)24-7-5-14(6-8-24)18-11-15-9-13(2)21-22-15/h9-10,14,18H,5-8,11H2,1-4H3,(H,21,22)
• InChIKey: GRJAVFXIESOJQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,4-trimethyl-6-(4-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: N,N,4-trimethyl-6-(4-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine
• Synonyms: N,N,4-trimethyl-6-(4-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.486392
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8940034
• LogD (pH = 7.4): 0.07606654
• Log P: 1.6238854
• Molar Refractivity: 99.5144 cm^3
• Polarizability: 36.270473 Å^3
• Polar Surface Area: 72.97 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: 2.23
• LOG S: -2.5
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 5