4-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase ID: 838378
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: n1c(N2CC(C(=O)c3cc(c(cc3)OC)OC)CCC2)cc(nc1N)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H24N4O3/c1-12-9-17(22-19(20)21-12)23-8-4-5-14(11-23)18(24)13-6-7-15(25-2)16(10-13)26-3/h6-7,9-10,14H,4-5,8,11H2,1-3H3,(H2,20,21,22)
• InChIKey: SOEFYALHRDLRTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• Synonyms: [1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl](3,4-dimethoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.222002
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.5256099
• LogD (pH = 7.4): 1.5341333
• Log P: 2.4013817
• Molar Refractivity: 101.6737 cm^3
• Polarizability: 37.596153 Å^3
• Polar Surface Area: 90.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.67
• LOG S: -4.08
• Polar Surface Area: 90.57 Å^2
• Rotatable Bonds: 5