2-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole

• ChemBase ID: 385061
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2c(nc(nc2)C)C)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H23N5O/c1-12-6-4-8-17-18(12)24-19(23-17)15-7-5-9-25(11-15)20(26)16-10-21-14(3)22-13(16)2/h4,6,8,10,15H,5,7,9,11H2,1-3H3,(H,23,24)
• InChIKey: LOCDCHWEOMWWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-3-piperidinyl}-4-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0587332
• LogD (pH = 7.4): 2.3957431
• Log P: 2.4025764
• Molar Refractivity: 100.8446 cm^3
• Polarizability: 39.05609 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -3.0
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2