5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase ID: 342909
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-15-7-5-6-10-25(15)18-13-24(14-18)19(26)16-11-21-20(22-12-16)23-17-8-3-2-4-9-17/h2-4,8-9,11-12,15,18H,5-7,10,13-14H2,1H3,(H,21,22,23)
• InChIKey: SEKKRKHXDICJTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• Synonyms: 5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}-N-phenylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.810302
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4818671
• LogD (pH = 7.4): 2.180224
• Log P: 2.6402674
• Molar Refractivity: 102.3074 cm^3
• Polarizability: 38.748085 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -3.02
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4