N-ethyl-5-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 427609
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H24N6O/c1-3-21-20-22-10-15(11-23-20)19(27)26-9-5-7-14(12-26)18-24-16-8-4-6-13(2)17(16)25-18/h4,6,8,10-11,14H,3,5,7,9,12H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: ZJMHXGJDINHYQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237266
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.862637
• LogD (pH = 7.4): 2.197647
• Log P: 2.204454
• Molar Refractivity: 106.5171 cm^3
• Polarizability: 40.347492 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.26
• LOG S: -2.93
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4