N-(3,4-dimethylphenyl)-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-3-amine

• ChemBase ID: 653453
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)C)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C23H32N4O/c1-15(2)11-21-13-22(25-18(5)24-21)23(28)27-10-6-7-20(14-27)26-19-9-8-16(3)17(4)12-19/h8-9,12-13,15,20,26H,6-7,10-11,14H2,1-5H3
• InChIKey: UZSOOINBLXKFKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-3-amine
• Synonyms: N-(3,4-dimethylphenyl)-1-[(6-isobutyl-2-methyl-4-pyrimidinyl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4052935
• LogD (pH = 7.4): 4.553038
• Log P: 4.555288
• Molar Refractivity: 115.7909 cm^3
• Polarizability: 43.1752 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.35
• LOG S: -6.02
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4