6-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-(propan-2-yl)pyrimidin-4-amine

• ChemBase ID: 764607
• Molecular Formular: C19H27N9
• Molecular Mass: 381.47798
• Monoisotopic Mass: 381.23894191
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2cc(ncn2)NC(C)C)CCC1)C
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCCC(C1)c1nnc(n1C)Cn1cncc1)C
• InChI: InChI=1S/C19H27N9/c1-14(2)23-16-9-17(22-12-21-16)28-7-4-5-15(10-28)19-25-24-18(26(19)3)11-27-8-6-20-13-27/h6,8-9,12-15H,4-5,7,10-11H2,1-3H3,(H,21,22,23)
• InChIKey: ZJBQLAMSHQGTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-N-isopropylpyrimidin-4-amine
• Synonyms: 6-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-isopropylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.75062674
• LogD (pH = 7.4): 0.9751514
• Log P: 1.1891298
• Molar Refractivity: 113.0808 cm^3
• Polarizability: 40.216232 Å^3
• Polar Surface Area: 89.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.03
• LOG S: -3.71
• Polar Surface Area: 89.58 Å^2
• Rotatable Bonds: 6