2-methyl-6-(piperidin-4-yl)-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]pyrimidin-4-amine

• ChemBase ID: 673534
• Molecular Formular: C19H28N6
• Molecular Mass: 340.46582
• Monoisotopic Mass: 340.23754493
• SMILES: n1[nH]c2c(c1CCNc1nc(nc(c1)C1CCNCC1)C)CCCC2
• Canonical SMILES: Cc1nc(NCCc2n[nH]c3c2CCCC3)cc(n1)C1CCNCC1
• InChI: InChI=1S/C19H28N6/c1-13-22-18(14-6-9-20-10-7-14)12-19(23-13)21-11-8-17-15-4-2-3-5-16(15)24-25-17/h12,14,20H,2-11H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: KINSFMAGSTZZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(piperidin-4-yl)-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-6-(piperidin-4-yl)-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]pyrimidin-4-amine
• Synonyms: 2-methyl-6-piperidin-4-yl-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.169655
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0398552
• LogD (pH = 7.4): -0.06201209
• Log P: 2.4368856
• Molar Refractivity: 102.868 cm^3
• Polarizability: 37.850136 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.88
• LOG S: -3.13
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 5