5-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 573666
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)c2cnc(nc2)NC(C)C)CCC1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H26N6O/c1-14(2)24-21-22-11-16(12-23-21)20(28)27-9-5-6-15(13-27)10-19-25-17-7-3-4-8-18(17)26-19/h3-4,7-8,11-12,14-15H,5-6,9-10,13H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: AJHJVGYOBYKEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-N-isopropylpyrimidin-2-amine
• Synonyms: 5-{[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]carbonyl}-N-isopropyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8275795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9830596
• LogD (pH = 7.4): 2.2142208
• Log P: 2.2182553
• Molar Refractivity: 110.5468 cm^3
• Polarizability: 42.26826 Å^3
• Polar Surface Area: 86.8 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: 1.37
• LOG S: -3.13
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5