N-methyl-5-{4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase ID: 394787
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: n1n(cc(n1)c1ccc(cc1)C)C1CCN(C(=O)c2cnc(nc2)NC)CC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC(CC1)n1nnc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C20H23N7O/c1-14-3-5-15(6-4-14)18-13-27(25-24-18)17-7-9-26(10-8-17)19(28)16-11-22-20(21-2)23-12-16/h3-6,11-13,17H,7-10H2,1-2H3,(H,21,22,23)
• InChIKey: NTQLEOOJVSEOLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC Traditional name: N-methyl-5-{4-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrimidin-2-amine
• Synonyms: N-methyl-5-({4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}carbonyl)-2-pyrimidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.32
• LOG S: -3.08

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.818945
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.902561
• LogD (pH = 7.4): 1.9026546
• Log P: 1.9026558
• Molar Refractivity: 120.3207 cm^3
• Polarizability: 41.075165 Å^3
• Polar Surface Area: 88.83 Å^2