2,4-dimethyl-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidine

• ChemBase ID: 515491
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: N1(C(=O)c2c(nc(nc2)C)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C16H24N4O/c1-11-6-4-5-7-20(11)14-9-19(10-14)16(21)15-8-17-13(3)18-12(15)2/h8,11,14H,4-7,9-10H2,1-3H3
• InChIKey: LGCBIBIEXXNXRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidine
• IUPAC Traditional name: 2,4-dimethyl-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidine
• Synonyms: 2,4-dimethyl-5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.5
• LOG S: -1.73
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2

JChem

• H Donor: 0
• LogD (pH = 5.5): -1.0637339
• LogD (pH = 7.4): 0.6394587
• Log P: 1.0981563
• Molar Refractivity: 83.0911 cm^3
• Polarizability: 31.549366 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4