2,6-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrimidine-4-carboxamide

• ChemBase ID: 389914
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(C(=O)N(CC2CN(CCC2)C)CCc2ccccc2)nc(nc(c1)C)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1cc(C)nc(n1)C)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-17-14-21(24-18(2)23-17)22(27)26(13-11-19-8-5-4-6-9-19)16-20-10-7-12-25(3)15-20/h4-6,8-9,14,20H,7,10-13,15-16H2,1-3H3
• InChIKey: FHCIVHJFYRANBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrimidine-4-carboxamide
• IUPAC Traditional name: 2,6-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrimidine-4-carboxamide
• Synonyms: 2,6-dimethyl-N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.19729982
• LogD (pH = 7.4): 1.5402175
• Log P: 2.8993158
• Molar Refractivity: 109.9759 cm^3
• Polarizability: 41.878048 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.08
• LOG S: -3.07
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6