N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase ID: 730115
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(c1nc(nc(c1)C1CCNCC1)C)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N(Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C21H26N6/c1-15-24-19(16-8-10-22-11-9-16)12-20(25-15)27(2)14-18-13-23-26-21(18)17-6-4-3-5-7-17/h3-7,12-13,16,22H,8-11,14H2,1-2H3,(H,23,26)
• InChIKey: OTPXZRWDWXMIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• Synonyms: N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-piperidin-4-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.47133
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.23816703
• LogD (pH = 7.4): 1.1799414
• Log P: 3.6775079
• Molar Refractivity: 110.1761 cm^3
• Polarizability: 42.425648 Å^3
• Polar Surface Area: 69.73 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: 2.93
• LOG S: -3.34
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5